RMG Output

Species (130)


IndexThermo
H298 (kcal/mol), S298 (cal/mol*K), Cp (cal/mol*K)		StructureLabelSMILESMW
(g/mol)
10.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.10 27.39 4.97 4.97 4.97 4.97
Thermo library: BurkeH2O2
 H(10) H(10) [H] 1.01
11.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.56 38.46 4.97 4.97 4.97 4.97
Thermo library: BurkeH2O2
 O(11) O(11) [O] 16.00
12.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.90 43.90 7.15 7.06 7.35 7.87
Thermo library: BurkeH2O2
 OH(12) OH(12) [OH] 17.01
13.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.00 31.21 6.92 6.97 7.21 7.73
Thermo library: BurkeH2O2
 H2(13) H2(13) [H][H] 2.02
14.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-57.80 45.10 8.03 8.42 9.85 11.27
Thermo library: BurkeH2O2
 H2O(14) H2O(14) O 18.02
15.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.00 36.98 4.97 4.97 4.97 4.97
Thermo library: BurkeH2O2
 Ar(15) Ar(15) [Ar] 39.35
16.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.00 30.12 4.97 4.97 4.97 4.97
Thermo library: BurkeH2O2
 He(16) He(16) [He] 4.00
17.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.00 54.75 8.34 9.46 11.35 12.49
Thermo library: BurkeH2O2
 HO2(17) HO2(17) [O]O 33.01
18.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.53 55.65 10.41 12.34 15.17 16.86
Thermo library: BurkeH2O2
 H2O2(18) H2O2(18) OO 34.01
-1.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.00 45.77 6.95 7.09 7.80 8.33
Thermo library: BurkeH2O2
 N2 N2 N#N 28.01
-1.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 34.97 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 Ne Ne [Ne] 20.18
1.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
22.89 56.34 32.98 49.80 71.88 82.16
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) +
group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds
(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene)
 C7H10(1) C7H10(1) C1C=CCCCC=1 94.15
2.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.42 47.21 6.96 7.14 7.93 8.42
Thermo library: BurkeH2O2
 CO(2) CO(2) [C-]#[O+] 28.01
3.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.06 51.08 8.92 10.63 12.96 13.93
Thermo library: BurkeH2O2
 CO2(3) CO2(3) O=C=O 44.01
4.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.83 44.54 8.55 11.11 17.62 21.62
Thermo library: FFCM1(-)
 CH4(4) CH4(4) C 16.04
5.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
54.54 48.01 10.55 13.08 16.23 18.14
Thermo library: FFCM1(-)
 C2H2(5) C2H2(5) C#C 26.04
6.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
69.02 66.24 17.20 23.81 32.68 37.26
Thermo library: DFT_QCI_thermo
 C4H4(6) C4H4(6) C#CC=C 52.07
7.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.50 65.50 18.23 30.03 45.39 52.67
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-
Cds)H) + ring(Cyclopentadiene)
 C5H6(7) C5H6(7) C1C=CCC=1 66.10
8.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
65.31 60.26 20.78 28.82 41.25 47.83
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-
Cds)H) + ring(Cyclopentadiene) + radical(1,3-cyclopentadiene-allyl)
 C5H5(8) C5H5(8) [CH]1C=CC=C1 65.09
9.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.00 49.00 7.02 7.43 8.36 8.71
Thermo library: BurkeH2O2
 O2(9) O2(9) [O][O] 32.00
56.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
82.47 99.00 32.09 48.24 70.42 81.55
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) +
group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds
(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + radical(RCCJ) + radical(C=CC=CCJ)
 C7H10(56) C7H10(56) [CH2]C=CC=CC[CH2] 94.15
59.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
40.96 72.62 25.78 43.59 69.67 81.55
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-
Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component:
polycyclic(s2_4_5_ane) - ring(Cyclopentane) - ring(Cyclobutane) +
ring(Cyclopentane) + ring(Cyclobutene)
 C7H10(59) C7H10(59) C1=CC2CCCC12 94.15
43.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
48.75 72.15 22.17 46.06 66.41 79.67
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-
Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) +
radical(C=CCJC=C)
 C7H9(43) C7H9(43) [CH]1C=CCCC=C1 93.15
60.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
31.77 74.21 26.16 50.61 73.55 87.45
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group
(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(Allyl_S)
 C7H11(60) C7H11(60) [CH]1C=CCCCC1 95.16
106.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
44.60 87.50 30.14 47.80 69.95 80.86
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH)
+ group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-
Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopropane)
 C7H10(106) C7H10(106) C=CC=CC1CC1 94.15
98.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.97 94.12 32.16 48.33 69.70 79.98
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-
Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH)
 C7H10(98) C7H10(98) C=CC=CCC=C 94.15
149.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
36.05 73.41 39.46 57.02 78.64 87.95
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs
-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-
Cds)H) + ring(1,3-Cycloheptadiene) + radical(ROOJ)
 S(149) S(149) [O]OC1C=CC=CCC1 125.15
150.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.43 95.09 34.16 59.95 83.38 97.11
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-
CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) +
group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
ring(Cycloheptene) + radical(ROOJ)
 S(150) S(150) [O]OC1C=CCCCC1 127.16
57.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
101.70 99.58 27.96 50.47 71.96 85.04
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) +
group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
group(CsJ2_singlet-CsH) + ring(Cycloheptane)
 C7H10(57) C7H10(57) [C]1CC=CCCC1 94.15
148.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
36.87 93.55 30.89 54.96 75.81 87.98
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs
-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) +
group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
ring(1,4-Cycloheptadiene) + radical(ROOJ)
 S(148) S(148) [O]OC1C=CCCC=C1 125.15
321.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.43 44.09 45.00 64.68 90.56 100.47
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group
(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group
(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + polycyclic(PolycyclicRing) +
radical(CCJCOOH)
 S(321) S(321) [CH]1CCCCC2OOC12 127.16
144.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.85 76.20 24.30 47.94 69.09 82.22
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-
Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene)
 C7H10(144) C7H10(144) C1=CCCC=CC1 94.15
135.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
44.71 73.98 30.96 46.76 64.94 73.64
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-
Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) +
ring(1,3,5-Cycloheptatriene)
 C7H8(135) C7H8(135) C1=CC=CCC=C1 92.14
213.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.67 94.87 36.18 63.48 88.33 102.18
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-
CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) +
group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
ring(Cycloheptene)
 S(213) S(213) OOC1C=CCCCC1 128.17
142.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
57.52 99.20 34.17 50.70 73.36 84.26
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) +
group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds
(Cds-Cds)H) + group(Cds-CdsHH) + radical(RCCJ)
 C7H11(142) C7H11(142) [CH2]CCC=CC=C 95.16
229.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
46.11 75.82 22.55 34.14 49.67 57.89
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) +
group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) +
radical(C=CC=CCJ)
 C5H7(229) C5H7(229) [CH2]C=CC=C 67.11
33.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.55 52.41 10.29 14.89 22.49 26.19
Thermo library: FFCM1(-)
 C2H4(33) C2H4(33) C=C 28.05
459.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
37.43 97.33 29.82 41.92 58.66 65.72
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs
-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-
CdsHH) + group(Cds-CdsHH) + radical(ROOJ)
 S(459) S(459) C=CC(C=C)O[O] 99.11
257.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
50.87 89.30 28.92 46.21 69.70 80.80
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-
Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclobutene)
 C7H10(257) C7H10(257) C=CCC1C=CC1 94.15
458.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
36.05 94.73 30.34 42.27 58.52 66.26
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs
-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds
(Cds-Cds)H) + group(Cds-CdsHH) + radical(ROOJ)
 S(458) S(458) C=CC=CCO[O] 99.11
338.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
26.64 42.61 41.47 59.80 83.17 91.13
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group
(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) +
group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated
bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) -
ring(12dioxetane) + ring(Cycloheptene) + ring(12dioxetane) + radical(CCJCOOH)
 S(338) S(338) [CH]1CCC=CC2OOC12 125.15
334.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
54.33 90.98 28.91 54.37 74.18 85.67
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs
-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) +
group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
ring(1,4-Cycloheptadiene) + radical(C=CCJC(O)C=C) + radical(ROOJ)
 S(334) S(334) [O]OC1[CH]C=CCC=C1 124.14
433.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.21 76.57 24.37 36.08 52.24 60.35
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) +
group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH)
 C5H8(433) C5H8(433) C=CC=CC 68.12
516.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
57.20 114.88 47.22 68.64 99.29 113.55
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs
-(Cds-Cds)(Cds-Cds)CsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cds-
CdsHH) + group(Cds-CdsHH)
 S(516) S(516) C=CC(C=C)C(C=C)C=C 134.22
515.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.25 116.27 46.97 69.21 99.86 113.84
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs
-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group
(Cds-CdsHH) + group(Cds-CdsHH)
 S(515) S(515) C=CC=CCC(C=C)C=C 134.22
504.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
47.30 114.90 46.56 70.02 99.99 114.24
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-
Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) +
group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) +
group(Cds-CdsHH) + group(Cds-CdsHH)
 S(504) S(504) C=CC=CCCC=CC=C 134.22
373.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
66.50 79.12 26.02 42.34 62.68 72.27
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds
)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH)
+ group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_diene_1_5)
 C7H8(373) C7H8(373) C1=CC2C=CC2C1 92.14
178.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
56.55 82.70 26.89 45.63 69.93 81.60
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH)
+ group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopropane) + ring(Cyclobutene)
 C7H10(178) C7H10(178) C1=CC(C1)C1CC1 94.15
322.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.42 86.83 30.39 55.92 78.69 92.15
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group
(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-
Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptene) +
radical(CC(C)OJ)
 S(322) S(322) [O]C1C=CCCCC1 111.16
988.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.57 109.66 37.20 53.79 78.21 87.90
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) +
group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cd-
Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) + radical(RCCJ)
 S(988) S(988) [CH2]CCCC=CC=O 111.16
1006.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-15.75 93.66 32.08 53.15 79.47 92.64
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-
Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-
CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(Cyclopentane) +
radical(C=COJ)
 S(1006) S(1006) [O]C=CC1CCCC1 111.16
1053.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.42 114.54 37.89 59.49 88.47 101.77
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-
CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsOsH) +
group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-OdCsH) + ring(Cyclopentane) +
radical(ROOJ)
 S(1053) S(1053) [O]OC(C=O)C1CCCC1 143.16
1050.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.65 102.21 30.86 48.51 76.99 90.63
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group
(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) +
group(Cds-OdCsH) + ring(Cyclopentane) + radical(cyclopentane)
 S(1050) S(1050) O=CCC1C[CH]CC1 111.16
1177.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.62 112.04 39.46 59.54 88.46 101.73
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-
CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-
CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsH) + ring(Cyclopentane) +
radical(ROOJ)
 S(1177) S(1177) [O]OC1CCC(CC=O)C1 143.16
1095.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-49.24 92.87 34.55 56.61 82.80 96.52
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-
Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-
CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(Cyclopentane)
 S(1095) S(1095) OC=CC1CCCC1 112.17
1156.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.04 78.59 31.08 51.12 79.58 92.28
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsCsH) + group
(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group
(Cs-CsCsHH) + group(Cs-CsOsHH) + polycyclic(s3_5_6_ane) + radical(CCsJOCs)
 S(1156) S(1156) [CH]1CC2CCC(C2)O1 111.16
1046.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.03 90.40 31.27 49.59 76.07 86.14
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) +
group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group
(Cd-Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) + ring(methylenecyclopentane)
 S(1046) S(1046) O=CC=C1CCCC1 110.15
128.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
58.35 72.39 22.77 45.85 65.94 78.38
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-
Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) +
radical(Allyl_S)
 C7H9(128) C7H9(128) [CH]1C=CCC=CC1 93.15
438.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.01 93.27 30.77 55.19 75.77 88.04
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs
-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) +
group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
ring(1,4-Cycloheptadiene) + radical(ROOJ)
 S(438) S(438) [O]OC1C=CCC=CC1 125.15
986.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
78.85 80.17 24.57 40.93 65.89 76.84
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH)
+ group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_ene_1) + radical(cyclobutane)
 C7H9(986) C7H9(986) [CH]1CC2C=CCC12 93.15
1303.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
75.99 80.02 24.89 41.26 65.75 76.49
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH)
+ group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_3_6_ene_1) + radical(Cs_S)
 C7H9(1303) C7H9(1303) [CH]1CC=CC2CC12 93.15
1304.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
68.29 86.38 28.68 44.13 66.59 78.02
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs
-(Cds-Cds)(Cds-Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH)
+ group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cyclohexadiene) +
radical(Isobutyl)
 C7H9(1304) C7H9(1304) [CH2]C1C=CCC=C1 93.15
1364.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.69 100.02 36.18 52.76 77.09 87.83
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs
-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) +
group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
ring(1,4-Cyclohexadiene) + radical(ROOJ)
 S(1364) S(1364) [O]OCC1C=CCC=C1 125.15
1379.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
43.93 88.16 32.34 51.07 79.30 90.05
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs
-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-
Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
polycyclic(s2_5_6_ene_1) + radical(CCJCOOH)
 S(1379) S(1379) [CH]1CC=CC2COOC12 125.15
1315.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
26.64 42.61 41.47 59.80 83.17 91.13
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group
(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) +
group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated
bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) -
ring(12dioxolane) + ring(Cycloheptene) + ring(12dioxolane) + radical(CCJCOOH)
 S(1315) S(1315) [CH]1CC=CC2CC1OO2 125.15
1405.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.41 99.80 38.16 56.30 82.05 92.85
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs
-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) +
group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
ring(1,4-Cyclohexadiene)
 S(1405) S(1405) OOCC1C=CCC=C1 126.15
1316.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
26.81 41.65 41.70 59.83 83.11 91.44
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group
(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) +
group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated
bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) -
ring(12dioxetane) + ring(Cycloheptene) + ring(12dioxetane) + radical(CCJCOOH)
 S(1316) S(1316) [CH]1CC=CCC2OOC12 125.15
1353.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.45 80.50 27.93 43.44 66.74 76.76
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-
Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-
Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) +
radical(Aromatic_pi_S_1_3)
 C7H9(1353) C7H9(1353) CC1[CH]C=CC=C1 93.15
1520.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
31.24 94.71 34.38 52.94 76.80 87.54
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs
-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-
Cds)H) + ring(1,3-Cyclohexadiene) + radical(ROOJ)
 S(1520) S(1520) CC1C=CC=CC1O[O] 125.15
1521.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
31.31 98.63 35.89 52.96 77.28 87.55
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs
-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-CsHHH) +
group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
ring(1,4-Cyclohexadiene) + radical(ROOJ)
 S(1521) S(1521) CC1C=CC(C=C1)O[O] 125.15
1500.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
67.63 82.22 26.38 41.96 65.64 76.33
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH)
+ group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_4_ene_1) + radical(cyclobutane)
 C7H9(1500) C7H9(1500) CC1[CH]C2C=CC12 93.15
1488.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.80 64.24 19.50 32.56 50.02 58.43
Thermo group additivity estimation: group(Cb-H) + group(Cb-H) + group(Cb-H) +
group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene)
 C6H6(1488) C6H6(1488) c1ccccc1 78.11
23.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.06 46.36 9.20 10.75 14.09 16.25
Thermo library: FFCM1(-)
 CH3(23) CH3(23) [CH3] 15.03
1612.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.85 62.03 12.52 16.76 23.70 26.92
Thermo library: FFCM1(-)
 S(1612) S(1612) CO[O] 47.03
706.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
30.58 72.14 20.76 33.99 52.26 61.24
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-
Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
ring(Cyclobutene)
 C5H8(706) C5H8(706) CC1C=CC1 68.12
333.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.23 90.76 30.93 57.90 79.13 90.74
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs
-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) +
group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
ring(1,4-Cycloheptadiene) + radical(C=CCJC(O)C=C)
 S(333) S(333) OOC1[CH]C=CCC=C1 125.15
887.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.50 111.48 43.30 67.89 99.94 115.00
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH)
+ group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group
(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-
Cds)H) + group(Cds-CdsHH) + ring(Cyclobutene)
 S(887) S(887) C=CC=CCCC1C=CC1 134.22
1748.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.93 109.02 39.38 65.74 87.44 98.87
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group
(O2s-OsH) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)(Cds-
Cds)OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) +
radical(ROOJ)
 S(1748) S(1748) [O]OC1C=CC(C=CC1)OO 157.14
1747.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.07 108.74 39.27 65.97 87.40 98.92
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group
(O2s-OsH) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsOsH)
+ group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group
(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(ROOJ)
 S(1747) S(1747) [O]OC1C=CCC=CC1OO 157.14
446.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.05 94.51 32.41 45.75 63.58 71.31
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs
-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds
(Cds-Cds)H) + group(Cds-CdsHH)
 S(446) S(446) C=CC=CCOO 100.12
620.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.92 89.00 25.88 36.61 53.25 60.95
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)OsHH) +
group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group
(Cds-CdsHH) + radical(CCOJ)
 C5H7O(620) C5H7O(620) C=CC=CC[O] 83.11
1968.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.67 85.57 29.46 40.80 55.81 62.49
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsHH) +
group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) +
radical(C=CCJCO)
 S(1968) S(1968) C=C=C[CH]CO 83.11
2170.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-1.68 105.48 34.35 46.00 61.77 69.69
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds
(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(ROOJ)
 S(2170) S(2170) C=C(C=CCO)O[O] 115.11
680.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
22.04 79.02 23.46 43.57 70.01 79.84
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) +
group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) +
group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic
component: polycyclic(s2_3_7_ane) - ring(Cycloheptane) - ring(Ethylene_oxide) +
ring(1,4-Cycloheptadiene) + ring(Ethylene_oxide)
 C7H8O(680) C7H8O(680) C1=CC2OC2C=CC1 108.14
2169.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.77 107.40 35.15 47.62 63.41 70.72
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group
(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) +
group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(ROOJ)
 S(2169) S(2169) C=C=CC(CO)O[O] 115.11
2268.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.37 94.49 31.51 43.20 57.96 65.61
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) +
group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group
(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=C(C)OJ)
 S(2268) S(2268) C=C([O])C=CCO 99.11
2675.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-50.19 114.46 36.93 49.06 67.28 74.71
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group
(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-
CdsCsH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + radical(ROOJ)
 S(2675) S(2675) [O]OCC(=O)C=CCO 131.11
1218.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
72.33 110.72 35.65 51.40 74.32 84.69
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs
-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-
Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(CCOJ) +
radical(CCJCO)
 S(1218) S(1218) C=CC=CC[CH]C[O] 110.15
2897.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-10.22 98.12 37.78 56.18 75.68 85.75
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds
)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H)
+ group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-CdsHH)
 S(2897) S(2897) C=CC=CCC=CO 110.15
2855.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.56 108.74 33.32 50.07 70.57 78.67
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group
(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + ring(Cyclopentane) +
radical(CCJCOOH)
 S(2855) S(2855) O=C1COOC1[CH]CO 131.11
2541.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-48.80 87.45 33.24 47.16 59.57 66.85
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H)
+ group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group
(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=C(C)OJ)
 S(2541) S(2541) CC([O])=CC=CO 99.11
3151.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.95 114.63 36.65 48.91 67.05 74.19
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group
(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)HHH) + group(Cds-CdsCsH) +
group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + radical(ROOJ)
 S(3151) S(3151) CC(=O)C=CC(O)O[O] 131.11
3138.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.65 92.22 27.26 38.00 54.24 59.51
Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-
Cds)Cs) + group(Cd-Cd(CO)H) + group(Cd-Cd(CO)H) + group(Cds-O2d(Cds-Cds)H)
 S(3138) S(3138) CC(=O)C=CC=O 98.10
1223.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.83 88.09 27.82 40.00 56.46 64.72
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)OsHH) +
group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group
(Cds-CdsHH)
 S(1223) S(1223) C=CC=CCO 84.12
1380.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.56 94.29 31.65 47.13 71.78 82.42
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)(Cds-
Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-CsOsHH) + group(Cds-CdsCsH)
+ group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
ring(1,4-Cyclohexadiene) + radical(CCOJ)
 S(1380) S(1380) [O]CC1C=CCC=C1 109.15
1346.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
48.37 72.39 22.73 35.09 54.29 62.26
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-
Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) +
group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) + radical(Aromatic_pi_S_1_3)
 C6H7(1346) C6H7(1346) [CH]1C=CC=CC1 79.12
24.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.09 52.28 8.47 10.44 14.82 16.93
Thermo library: FFCM1(-)
 CH2O(24) CH2O(24) C=O 30.03
1547.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.16 87.97 29.18 44.60 64.35 73.05
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs
-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-
CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) +
ring(1,3-Cyclohexadiene) + radical(ROOJ)
 S(1547) S(1547) [O]OC1C=CC=CC1 111.12
1574.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.32 93.63 29.24 44.26 64.62 73.23
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs
-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) +
group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
ring(1,4-Cyclohexadiene) + radical(ROOJ)
 S(1574) S(1574) [O]OC1C=CCC=C1 111.12
1604.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
74.80 75.49 21.18 33.65 53.17 61.84
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-
Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group
(Cds-CdsCsH) + polycyclic(s2_4_4_ene_1) + radical(cyclobutane)
 C6H7(1604) C6H7(1604) [CH]1CC2C=CC12 79.12
1378.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
39.67 84.97 31.56 50.91 79.04 90.10
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs
-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-
Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
polycyclic(s3_6_6_ene_1) + radical(CCJCOOH)
 S(1378) S(1378) [CH]1C2C=CCC1OOC2 125.15
4526.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
48.94 95.85 35.71 54.81 79.37 89.14
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs
-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-OsHHH) + group(Cds-CdsCsH)
+ group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) +
ring(1,3-Cyclohexadiene) + radical(CsJOOC)
 S(4526) S(4526) [CH2]OOC1C=CC=CC1 125.15
4144.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
39.15 79.71 25.41 40.58 59.64 68.10
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) +
group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds
(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) +
radical(CC(C)OJ)
 S(4144) S(4144) [O]C1C=CC=CC1 95.12
4549.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.65 91.00 29.20 42.27 60.15 67.25
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) +
group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cd-Cd(CO)H) + group
(Cds-O2d(Cds-Cds)H) + radical(C=CC=CCJ)
 S(4549) S(4549) [CH2]C=CC=CC=O 95.12
4705.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.97 112.51 36.35 50.33 68.62 75.30
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs
-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cd-
Cd(CO)H) + group(Cds-CdsHH) + group(Cds-O2d(Cds-Cds)H) + radical(ROOJ)
 S(4705) S(4705) C=CC(C=CC=O)O[O] 127.12
4706.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
7.31 109.97 36.06 50.76 69.12 76.66
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs
-(Cds-O2d)CsOsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds
(Cds-Cds)H) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(ROOJ)
 S(4706) S(4706) C=CC=CC(C=O)O[O] 127.12
4704.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
7.59 108.53 36.90 50.64 68.57 75.82
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs
-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds
(Cds-Cds)H) + group(Cd-Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) + radical(ROOJ)
 S(4704) S(4704) [O]OCC=CC=CC=O 127.12
4626.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
16.07 61.39 27.01 50.41 63.42 72.74
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-
Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) +
group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(Cycloheptane) +
radical(C=CCJCO)
 S(4626) S(4626) [CH]1C=CC=COC1 95.12
4802.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.61 86.63 31.49 55.18 73.38 82.74
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs
-(Cds-O2d)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + ring(Cycloheptane) +
radical(C=CCJCO)
 S(4802) S(4802) O=CC1C=C[CH]COO1 127.12
1025.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-2.74 78.57 30.79 53.13 81.43 94.73
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsHH) +
group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH)
+ group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(Cyclooctane) + radical(Allyl_S)
 S(1025) S(1025) [CH]1C=COCCCC1 111.16
4673.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-9.55 84.74 33.71 49.66 64.10 72.13
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-
Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds
(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-CdsHH)
 S(4673) S(4673) C=CC=CC=CO 96.13
315.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
21.68 99.77 34.38 59.65 83.63 97.21
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs
-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) +
group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
ring(Cycloheptene) + radical(RCCJCC)
 S(315) S(315) OOC1C=CC[CH]CC1 127.16
5132.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
33.63 98.77 36.62 56.58 85.57 97.49
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-
CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-
CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + polycyclic(s2_3_6_ane) +
radical(CCJCOOH)
 S(5132) S(5132) OOC1[CH]C2CC2CC1 127.16
5136.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.11 101.51 37.57 58.46 85.78 98.41
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs
-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-
CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
ring(Cyclohexene) + radical(Isobutyl)
 S(5136) S(5136) [CH2]C1C=CC(CC1)OO 127.16
5182.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.17 80.21 26.29 46.81 74.16 88.71
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsCsH) +
group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-
CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component:
polycyclic(s4_6_6_ane) - ring(Oxane) - ring(Cyclohexane) +
ring(36dihydro2hpyran) + ring(Oxane)
 S(5182) S(5182) C1=CC2CCC1CO2 110.15
2249.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.75 98.59 35.20 51.36 65.24 73.70
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group
(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)OsHH) +
group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(dioxirane) + radical(CJCOOH)
 S(2249) S(2249) [CH2]C1(C=CCO)OO1 115.11
4809.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.47 109.53 38.94 57.41 75.33 83.50
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) +
group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) +
radical(C=CCJC(O)C=C) + radical(ROOJ)
 S(4809) S(4809) C=CC([CH]C=CO)O[O] 128.13
5079.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.47 109.53 38.94 57.41 75.33 83.50
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) +
group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) +
radical(C=CCJC(O)C=C) + radical(ROOJ)
 S(5079) S(5079) C=C[CH]C(C=CO)O[O] 128.13
5331.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.07 90.70 34.96 54.37 74.40 83.33
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)OsHH)
+ group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH)
+ ring(36dihydro12dioxin)
 S(5331) S(5331) OC=CC1C=CCOO1 128.13
5298.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.60 94.78 33.97 51.83 73.38 81.78
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group
(O2s-CsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-CsOsOsH) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) +
ring(36dihydro12dioxin)
 S(5298) S(5298) C=CC1C=CC(O)OO1 128.13
3716.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-6.90 82.87 25.07 38.56 56.77 65.67
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsH) +
group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-
CdsCsH) + ring(Cyclobutene)
 S(3716) S(3716) OCC1C=CC1 84.12
1036.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-4.94 97.77 32.75 52.77 78.10 91.54
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-
Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-
CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(Cyclopentane) +
radical(cyclopentane)
 S(1036) S(1036) OC=CC1C[CH]CC1 111.16
1200.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.91 107.60 41.34 63.81 89.53 102.65
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) +
group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH)
+ group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) +
ring(Cyclopentane) + radical(ROOJ)
 S(1200) S(1200) [O]OC1CCC(C=CO)C1 143.16
5460.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.71 103.69 41.54 64.64 90.99 104.17
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) +
group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH)
+ group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) +
ring(Cyclopentane) + radical(Allyl_T)
 S(5460) S(5460) OC=C[C]1CCC(C1)OO 143.16
5599.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-65.63 123.10 50.89 75.30 101.26 114.03
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-(Cds-
Cds)CsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group
(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(Cyclopentane) +
radical(C3COOJ)
 S(5599) S(5599) [O]OC1(C=CO)CCC(C1)OO 175.16
5600.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-59.10 128.70 49.23 71.42 100.63 112.03
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group
(O2s-CsH) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-
CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH)
+ group(Cds-CdsCsCs) + group(Cds-CdsCsH) + ring(methylenecyclopentane) +
radical(ROOJ)
 S(5600) S(5600) [O]OC(O)C=C1CCC(C1)OO 175.16
5547.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-48.80 106.29 40.11 60.31 87.90 97.31
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-
CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH)
+ group(Cds-CdsCsCs) + group(Cd-Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) +
ring(methylenecyclopentane)
 S(5547) S(5547) O=CC=C1CCC(C1)OO 142.15
5397.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.46 120.92 37.31 51.67 71.46 79.72
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-
CsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-CsOsOsH) + group(Cds-CdsCsH) +
group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CCOJ) +
radical(CC(C)OJ)
 S(5397) S(5397) C=CC([O])C=CC([O])O 128.13
5361.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.93 115.46 38.40 53.92 72.94 81.05
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s
-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)OsHH) + group
(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) +
radical(CC(C)OJ) + radical(CCOJ)
 S(5361) S(5361) [O]CC=CC([O])C=CO 128.13
5164.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.34 109.60 42.97 70.69 95.06 108.32
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group
(O2s-OsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs
-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(ROOJ)
 S(5164) S(5164) [O]OC1CC=CC(CC1)OO 159.16

Reactions (555)

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Reactant 1:   Reactant 2:   Product 1:   Product 2:

 

Reaction List:

IndexReactionFamily
1. O2(9) + H(10) ⇔ O(11) + OH(12) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.7+5.8+6.3
Arrhenius(A=(1.04e+14,'cm^3/(mol*s)'), n=0, Ea=(15286,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 16.36
S298 (cal/mol*K) = 5.97
G298 (kcal/mol) = 14.58
! Library reaction: BurkeH2O2inN2 ! Flux pairs: O2(9), OH(12); H(10), O(11); O2(9)+H(10)=O(11)+OH(12) 1.040000e+14 0.000 15.286
2. O(11) + H2(13) ⇔ H(10) + OH(12) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+5.1+6.2+6.9
MultiArrhenius(arrhenius=[Arrhenius(A=(3.818e+12,'cm^3/(mol*s)'), n=0, Ea=(7948,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.792e+14,'cm^3/(mol*s)'), n=0, Ea=(19170,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = 1.44
S298 (cal/mol*K) = 1.62
G298 (kcal/mol) = 0.96
! Library reaction: BurkeH2O2inN2 O(11)+H2(13)=H(10)+OH(12) 3.818000e+12 0.000 7.948 DUPLICATE ! Library reaction: BurkeH2O2inN2 O(11)+H2(13)=H(10)+OH(12) 8.792000e+14 0.000 19.170 DUPLICATE
3. OH(12) + H2(13) ⇔ H(10) + H2O(14) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.1+6.6+6.9
Arrhenius(A=(2.16e+08,'cm^3/(mol*s)'), n=1.51, Ea=(3430,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -14.60
S298 (cal/mol*K) = -2.62
G298 (kcal/mol) = -13.82
! Library reaction: BurkeH2O2inN2 ! Flux pairs: OH(12), H2O(14); H2(13), H(10); OH(12)+H2(13)=H(10)+H2O(14) 2.160000e+08 1.510 3.430
4. OH(12) + OH(12) ⇔ O(11) + H2O(14) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(33400,'cm^3/(mol*s)'), n=2.42, Ea=(-1930,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -16.04
S298 (cal/mol*K) = -4.24
G298 (kcal/mol) = -14.78
! Library reaction: BurkeH2O2inN2 ! Flux pairs: OH(12), H2O(14); OH(12), O(11); OH(12)+OH(12)=O(11)+H2O(14) 3.340000e+04 2.420 -1.930
5. H2(13) ⇔ H(10) + H(10) BurkeH2O2inN2
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -34.4-12.3-5.1-1.6
log10(k(10 bar)/[mole,m,s]) -33.4-11.3-4.1-0.6
ThirdBody(arrheniusLow=Arrhenius(A=(4.577e+19,'cm^3/(mol*s)'), n=-1.4, Ea=(104380,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(SMILES="O=C=O"): 3.8, Molecule(SMILES="[C-]#[O+]"): 1.9, Molecule(SMILES="[H][H]"): 2.5, Molecule(SMILES="O"): 12, Molecule(SMILES="[Ar]"): 0, Molecule(SMILES="[He]"): 0})
H298 (kcal/mol) = 104.20
S298 (cal/mol*K) = 23.57
G298 (kcal/mol) = 97.18
! Library reaction: BurkeH2O2inN2 ! Flux pairs: H2(13), H(10); H2(13), H(10); H2(13)+M=H(10)+H(10)+M 4.577e+19 -1.400 104.380 CO2(3)/3.80/ H2O(14)/12.00/ H2(13)/2.50/ He(16)/0.00/ CO(2)/1.90/ Ar(15)/0.00/
6. H2(13) + Ar(15) ⇔ H(10) + H(10) + Ar(15) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.8-13.3-5.9-2.3
Arrhenius(A=(5.84e+18,'cm^3/(mol*s)'), n=-1.1, Ea=(104380,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 104.20
S298 (cal/mol*K) = 23.57
G298 (kcal/mol) = 97.18
! Library reaction: BurkeH2O2inN2 ! Flux pairs: Ar(15), Ar(15); H2(13), H(10); H2(13), H(10); H2(13)+Ar(15)=H(10)+H(10)+Ar(15) 5.840000e+18 -1.100 104.380
7. H2(13) + He(16) ⇔ H(10) + H(10) + He(16) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.8-13.3-5.9-2.3
Arrhenius(A=(5.84e+18,'cm^3/(mol*s)'), n=-1.1, Ea=(104380,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 104.20
S298 (cal/mol*K) = 23.57
G298 (kcal/mol) = 97.18
! Library reaction: BurkeH2O2inN2 ! Flux pairs: He(16), He(16); H2(13), H(10); H2(13), H(10); H2(13)+He(16)=H(10)+H(10)+He(16) 5.840000e+18 -1.100 104.380
8. O(11) + O(11) ⇔ O2(9) BurkeH2O2inN2
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.8+3.4+3.1+2.9
log10(k(10 bar)/[mole,m,s]) +4.8+4.4+4.1+3.9
ThirdBody(arrheniusLow=Arrhenius(A=(6.165e+15,'cm^6/(mol^2*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(SMILES="O=C=O"): 3.8, Molecule(SMILES="[C-]#[O+]"): 1.9, Molecule(SMILES="[H][H]"): 2.5, Molecule(SMILES="O"): 12, Molecule(SMILES="[Ar]"): 0, Molecule(SMILES="[He]"): 0})
H298 (kcal/mol) = -119.12
S298 (cal/mol*K) = -27.92
G298 (kcal/mol) = -110.80
! Library reaction: BurkeH2O2inN2 ! Flux pairs: O(11), O2(9); O(11), O2(9); O(11)+O(11)+M=O2(9)+M 6.165e+15 -0.500 0.000 CO2(3)/3.80/ H2O(14)/12.00/ H2(13)/2.50/ He(16)/0.00/ CO(2)/1.90/ Ar(15)/0.00/
9. O(11) + O(11) + Ar(15) ⇔ O2(9) + Ar(15) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+1.7+1.5+1.5
Arrhenius(A=(1.886e+13,'cm^6/(mol^2*s)'), n=0, Ea=(-1788,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -119.12
S298 (cal/mol*K) = -27.92
G298 (kcal/mol) = -110.80
! Library reaction: BurkeH2O2inN2 ! Flux pairs: O(11), O2(9); Ar(15), Ar(15); O(11), Ar(15); O(11)+O(11)+Ar(15)=O2(9)+Ar(15) 1.886000e+13 0.000 -1.788
10. O(11) + O(11) + He(16) ⇔ O2(9) + He(16) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+1.7+1.5+1.5
Arrhenius(A=(1.886e+13,'cm^6/(mol^2*s)'), n=0, Ea=(-1788,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -119.12
S298 (cal/mol*K) = -27.92
G298 (kcal/mol) = -110.80
! Library reaction: BurkeH2O2inN2 ! Flux pairs: O(11), O2(9); He(16), He(16); O(11), He(16); O(11)+O(11)+He(16)=O2(9)+He(16) 1.886000e+13 0.000 -1.788
11. H(10) + O(11) ⇔ OH(12) BurkeH2O2inN2
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.4+4.8+4.4+4.2
log10(k(10 bar)/[mole,m,s]) +6.4+5.8+5.4+5.2
ThirdBody(arrheniusLow=Arrhenius(A=(4.714e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(SMILES="O=C=O"): 3.8, Molecule(SMILES="[C-]#[O+]"): 1.9, Molecule(SMILES="[H][H]"): 2.5, Molecule(SMILES="O"): 12, Molecule(SMILES="[Ar]"): 0.75, Molecule(SMILES="[He]"): 0.75})
H298 (kcal/mol) = -102.76
S298 (cal/mol*K) = -21.95
G298 (kcal/mol) = -96.22
! Library reaction: BurkeH2O2inN2 ! Flux pairs: H(10), OH(12); O(11), OH(12); H(10)+O(11)+M=OH(12)+M 4.714e+18 -1.000 0.000 CO2(3)/3.80/ H2O(14)/12.00/ H2(13)/2.50/ He(16)/0.75/ CO(2)/1.90/ Ar(15)/0.75/
12. H2O(14) ⇔ H(10) + OH(12) BurkeH2O2inN2
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -38.6-13.5-5.5-1.6
log10(k(10 bar)/[mole,m,s]) -37.6-12.5-4.5-0.6
ThirdBody(arrheniusLow=Arrhenius(A=(6.064e+27,'cm^3/(mol*s)'), n=-3.322, Ea=(120790,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(SMILES="O=C=O"): 3.8, Molecule(SMILES="[C-]#[O+]"): 1.9, Molecule(SMILES="[H][H]"): 3, Molecule(SMILES="O"): 0, Molecule(SMILES="N#N"): 2, Molecule(SMILES="[O][O]"): 1.5, Molecule(SMILES="[He]"): 1.1})
H298 (kcal/mol) = 118.80
S298 (cal/mol*K) = 26.19
G298 (kcal/mol) = 111.00
! Library reaction: BurkeH2O2inN2 ! Flux pairs: H2O(14), H(10); H2O(14), OH(12); H2O(14)+M=H(10)+OH(12)+M 6.064e+27 -3.322 120.790 CO2(3)/3.80/ H2O(14)/0.00/ H2(13)/3.00/ He(16)/1.10/ O2(9)/1.50/ N2/2.00/ CO(2)/1.90/
13. H2O(14) + H2O(14) ⇔ H(10) + OH(12) + H2O(14) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) -39.1-13.6-5.3-1.2
Arrhenius(A=(1.006e+26,'cm^3/(mol*s)'), n=-2.44, Ea=(120180,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 118.80
S298 (cal/mol*K) = 26.19
G298 (kcal/mol) = 111.00
! Library reaction: BurkeH2O2inN2 ! Flux pairs: H2O(14), H2O(14); H2O(14), H(10); H2O(14), OH(12); H2O(14)+H2O(14)=H(10)+OH(12)+H2O(14) 1.006000e+26 -2.440 120.180
14. O2(9) + H(10) ⇔ HO2(17) BurkeH2O2inN2
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.2+4.6+4.1+3.8
log10(k(10 bar)/[mole,m,s]) +6.2+5.5+5.1+4.8
Troe(arrheniusHigh=Arrhenius(A=(4.65084e+12,'cm^3/(mol*s)'), n=0.44, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.366e+20,'cm^6/(mol^2*s)'), n=-1.72, Ea=(524.8,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={Molecule(SMILES="O=C=O"): 3.8, Molecule(SMILES="[C-]#[O+]"): 1.9, Molecule(SMILES="[H][H]"): 2, Molecule(SMILES="O"): 14, Molecule(SMILES="[Ar]"): 0.67, Molecule(SMILES="[O][O]"): 0.78, Molecule(SMILES="[He]"): 0.8})
H298 (kcal/mol) = -49.10
S298 (cal/mol*K) = -21.64
G298 (kcal/mol) = -42.65
! Library reaction: BurkeH2O2inN2 ! Flux pairs: O2(9), HO2(17); H(10), HO2(17); O2(9)+H(10)(+M)=HO2(17)(+M) 4.651e+12 0.440 0.000 CO2(3)/3.80/ H2O(14)/14.00/ H2(13)/2.00/ He(16)/0.80/ O2(9)/0.78/ CO(2)/1.90/ Ar(15)/0.67/ LOW/ 6.366e+20 -1.720 0.525 / TROE/ 5.000e-01 1e-30 1e+30 /
15. H(10) + HO2(17) ⇔ O2(9) + H2(13) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.0+7.3+7.5
Arrhenius(A=(2.75e+06,'cm^3/(mol*s)'), n=2.09, Ea=(-1451,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -55.10
S298 (cal/mol*K) = -1.93
G298 (kcal/mol) = -54.52
! Library reaction: BurkeH2O2inN2 ! Flux pairs: HO2(17), O2(9); H(10), H2(13); H(10)+HO2(17)=O2(9)+H2(13) 2.750000e+06 2.090 -1.451
16. H(10) + HO2(17) ⇔ OH(12) + OH(12) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.8+7.8
Arrhenius(A=(7.079e+13,'cm^3/(mol*s)'), n=0, Ea=(295,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -37.30
S298 (cal/mol*K) = 5.66
G298 (kcal/mol) = -38.99
! Library reaction: BurkeH2O2inN2 ! Flux pairs: HO2(17), OH(12); H(10), OH(12); H(10)+HO2(17)=OH(12)+OH(12) 7.079000e+13 0.000 0.295
17. O(11) + HO2(17) ⇔ O2(9) + OH(12) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.6+7.7+7.8
Arrhenius(A=(2.85e+10,'cm^3/(mol*s)'), n=1, Ea=(-723.93,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -53.66
S298 (cal/mol*K) = -0.31
G298 (kcal/mol) = -53.57
! Library reaction: BurkeH2O2inN2 ! Flux pairs: HO2(17), O2(9); O(11), OH(12); O(11)+HO2(17)=O2(9)+OH(12) 2.850000e+10 1.000 -0.724
18. OH(12) + HO2(17) ⇔ O2(9) + H2O(14) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.6+7.5+7.5
Arrhenius(A=(2.89e+13,'cm^3/(mol*s)'), n=0, Ea=(-497,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -69.70
S298 (cal/mol*K) = -4.55
G298 (kcal/mol) = -68.34
! Library reaction: BurkeH2O2inN2 ! Flux pairs: HO2(17), O2(9); OH(12), H2O(14); OH(12)+HO2(17)=O2(9)+H2O(14) 2.890000e+13 0.000 -0.497
19. HO2(17) + HO2(17) ⇔ O2(9) + H2O2(18) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.1+6.9+7.3
MultiArrhenius(arrhenius=[Arrhenius(A=(4.2e+14,'cm^3/(mol*s)'), n=0, Ea=(11982,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(-1629.3,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -38.53
S298 (cal/mol*K) = -4.85
G298 (kcal/mol) = -37.08
! Library reaction: BurkeH2O2inN2 HO2(17)+HO2(17)=O2(9)+H2O2(18) 4.200000e+14 0.000 11.982 DUPLICATE ! Library reaction: BurkeH2O2inN2 HO2(17)+HO2(17)=O2(9)+H2O2(18) 1.300000e+11 0.000 -1.629 DUPLICATE
20. H2O2(18) ⇔ OH(12) + OH(12) BurkeH2O2inN2
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -8.0+1.8+4.8+6.2
log10(k(10 bar)/[mole,m,s]) -7.3+2.7+5.8+7.2
Troe(arrheniusHigh=Arrhenius(A=(2e+12,'s^-1'), n=0.9, Ea=(48749,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.49e+24,'cm^3/(mol*s)'), n=-2.3, Ea=(48749,'cal/mol'), T0=(1,'K')), alpha=0.43, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={Molecule(SMILES="O=C=O"): 1.6, Molecule(SMILES="[C-]#[O+]"): 2.8, Molecule(SMILES="OO"): 7.7, Molecule(SMILES="[H][H]"): 3.7, Molecule(SMILES="O"): 7.5, Molecule(SMILES="N#N"): 1.5, Molecule(SMILES="[O][O]"): 1.2, Molecule(SMILES="[He]"): 0.65})
H298 (kcal/mol) = 50.33
S298 (cal/mol*K) = 32.15
G298 (kcal/mol) = 40.75
! Library reaction: BurkeH2O2inN2 ! Flux pairs: H2O2(18), OH(12); H2O2(18), OH(12); H2O2(18)(+M)=OH(12)+OH(12)(+M) 2.000e+12 0.900 48.749 H2O2(18)/7.70/ H2(13)/3.70/ He(16)/0.65/ O2(9)/1.20/ CO2(3)/1.60/ N2/1.50/ CO(2)/2.80/ H2O(14)/7.50/ LOW/ 2.490e+24 -2.300 48.749 / TROE/ 4.300e-01 1e-30 1e+30 /
21. H(10) + H2O2(18) ⇔ OH(12) + H2O(14) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.5+6.8+6.9
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.47
S298 (cal/mol*K) = 5.96
G298 (kcal/mol) = -70.25
! Library reaction: BurkeH2O2inN2 ! Flux pairs: H2O2(18), H2O(14); H(10), OH(12); H(10)+H2O2(18)=OH(12)+H2O(14) 2.410000e+13 0.000 3.970
22. H(10) + H2O2(18) ⇔ H2(13) + HO2(17) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.9+6.5+6.8
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)'), n=0, Ea=(7950,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -16.57
S298 (cal/mol*K) = 2.92
G298 (kcal/mol) = -17.44
! Library reaction: BurkeH2O2inN2 ! Flux pairs: H2O2(18), HO2(17); H(10), H2(13); H(10)+H2O2(18)=H2(13)+HO2(17) 4.820000e+13 0.000 7.950
23. O(11) + H2O2(18) ⇔ OH(12) + HO2(17) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.1+6.8+7.1
Arrhenius(A=(9.55e+06,'cm^3/(mol*s)'), n=2, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.13
S298 (cal/mol*K) = 4.54
G298 (kcal/mol) = -16.48
! Library reaction: BurkeH2O2inN2 ! Flux pairs: H2O2(18), HO2(17); O(11), OH(12); O(11)+H2O2(18)=OH(12)+HO2(17) 9.550000e+06 2.000 3.970
24. OH(12) + H2O2(18) ⇔ H2O(14) + HO2(17) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.5+6.9+7.1
MultiArrhenius(arrhenius=[Arrhenius(A=(1.74e+12,'cm^3/(mol*s)'), n=0, Ea=(318,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.59e+13,'cm^3/(mol*s)'), n=0, Ea=(7270,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -31.17
S298 (cal/mol*K) = 0.30
G298 (kcal/mol) = -31.26
! Library reaction: BurkeH2O2inN2 OH(12)+H2O2(18)=H2O(14)+HO2(17) 1.740000e+12 0.000 0.318 DUPLICATE ! Library reaction: BurkeH2O2inN2 OH(12)+H2O2(18)=H2O(14)+HO2(17) 7.590000e+13 0.000 7.270 DUPLICATE
25. H(10) + HO2(17) ⇔ O(11) + H2O(14) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.4+7.6
Arrhenius(A=(2.9e+08,'cm^3/(mol*s)'), n=1.55, Ea=(-160.1,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -53.34
S298 (cal/mol*K) = 1.42
G298 (kcal/mol) = -53.76
! Library reaction: BurkeH2O2inN2 ! Flux pairs: HO2(17), H2O(14); H(10), O(11); H(10)+HO2(17)=O(11)+H2O(14) 2.900000e+08 1.550 -0.160
26. H(10) + HO2(17) ⇔ H2O2(18) BurkeH2O2inN2
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.7+7.7+7.7+7.7
log10(k(10 bar)/[mole,m,s]) +8.7+8.7+8.7+8.7
ThirdBody(arrheniusLow=Arrhenius(A=(6e+14,'cm^6/(mol^2*s)'), n=1.25, Ea=(-270,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -87.63
S298 (cal/mol*K) = -26.49
G298 (kcal/mol) = -79.74
! Library reaction: BurkeH2O2inN2 ! Flux pairs: H(10), H2O2(18); HO2(17), H2O2(18); H(10)+HO2(17)+M=H2O2(18)+M 6.000e+14 1.250 -0.270
27. OH(12) + OH(12) ⇔ O2(9) + H2(13) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.4-4.2-0.4+1.5
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0.51, Ea=(50500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -17.80
S298 (cal/mol*K) = -7.59
G298 (kcal/mol) = -15.54
! Library reaction: BurkeH2O2inN2 ! Flux pairs: OH(12), O2(9); OH(12), H2(13); OH(12)+OH(12)=O2(9)+H2(13) 2.000000e+11 0.510 50.500
28. O(11) + H2O(14) ⇔ O2(9) + H2(13) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.4-8.1-2.9-0.3
Arrhenius(A=(1.07e+10,'cm^3/(mol*s)'), n=0.97, Ea=(68700,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -1.76
S298 (cal/mol*K) = -3.35
G298 (kcal/mol) = -0.76
! Library reaction: BurkeH2O2inN2 ! Flux pairs: H2O(14), O2(9); O(11), H2(13); O(11)+H2O(14)=O2(9)+H2(13) 1.070000e+10 0.970 68.700
29. O(11) + H2O2(18) ⇔ O2(9) + H2O(14) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.1+5.3+5.5
Arrhenius(A=(8.43e+11,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -84.83
S298 (cal/mol*K) = -0.01
G298 (kcal/mol) = -84.83
! Library reaction: BurkeH2O2inN2 ! Flux pairs: H2O2(18), O2(9); O(11), H2O(14); O(11)+H2O2(18)=O2(9)+H2O(14) 8.430000e+11 0.000 3.970
30. O(11) + OH(12) ⇔ HO2(17) BurkeH2O2inN2
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.4+4.1+3.9+3.8
log10(k(10 bar)/[mole,m,s]) +5.4+5.1+4.9+4.8
ThirdBody(arrheniusLow=Arrhenius(A=(1e+15,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -65.46
S298 (cal/mol*K) = -27.61
G298 (kcal/mol) = -57.23
! Library reaction: BurkeH2O2inN2 ! Flux pairs: O(11), HO2(17); OH(12), HO2(17); O(11)+OH(12)+M=HO2(17)+M 1.000e+15 0.000 0.000
31. CO(2) + O(11) ⇔ CO2(3) FFCM1(-)
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.4+2.7+2.6+2.4
log10(k(10 bar)/[mole,m,s]) +3.4+3.7+3.6+3.4
Lindemann(arrheniusHigh=Arrhenius(A=(1.88e+11,'cm^3/(mol*s)'), n=0, Ea=(2430,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+21,'cm^6/(mol^2*s)'), n=-2.1, Ea=(5500,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(SMILES="O=C=O"): 3.8, Molecule(SMILES="[C-]#[O+]"): 1.9, Molecule(SMILES="CO"): 3.0, Molecule(SMILES="O"): 12.0, Molecule(SMILES="[Ar]"): 0.87, Molecule(SMILES="C"): 2.0, Molecule(SMILES="C=O"): 2.5, Molecule(SMILES="CC"): 3.0, Molecule(SMILES="[He]"): 2.5})
H298 (kcal/mol) = -127.20
S298 (cal/mol*K) = -34.59
G298 (kcal/mol) = -116.89
! Library reaction: FFCM1(-) ! Flux pairs: CO(2), CO2(3); O(11), CO2(3); CO(2)+O(11)(+M)=CO2(3)(+M) 1.880e+11 0.000 2.430 CH2O(24)/2.50/ CH4(4)/2.00/ He(16)/2.50/ CO2(3)/3.80/ CO(2)/1.90/ H2O(14)/12.00/ Ar(15)/0.87/ LOW/ 1.400e+21 -2.100 5.500 /
33. CO(2) + OH(12) ⇔ CO2(3) + H(10) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.2+5.4+5.6
MultiArrhenius(arrhenius=[Arrhenius(A=(61870,'cm^3/(mol*s)'), n=2.053, Ea=(-356,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.017e+12,'cm^3/(mol*s)'), n=-0.664, Ea=(332,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -24.44
S298 (cal/mol*K) = -12.64
G298 (kcal/mol) = -20.67
! Library reaction: FFCM1(-) CO(2)+OH(12)=CO2(3)+H(10) 6.187000e+04 2.053 -0.356 DUPLICATE ! Library reaction: FFCM1(-) CO(2)+OH(12)=CO2(3)+H(10) 5.017000e+12 -0.664 0.332 DUPLICATE
34. CO(2) + HO2(17) ⇔ CO2(3) + OH(12) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.8+1.8+3.5+4.4
Arrhenius(A=(157000,'cm^3/(mol*s)'), n=2.18, Ea=(17944,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -61.74
S298 (cal/mol*K) = -6.98
G298 (kcal/mol) = -59.66
! Library reaction: FFCM1(-) ! Flux pairs: CO(2), CO2(3); HO2(17), OH(12); CO(2)+HO2(17)=CO2(3)+OH(12) 1.570000e+05 2.180 17.944
32. CO(2) + O2(9) ⇔ CO2(3) + O(11) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.7-4.2-0.8+1.0
Arrhenius(A=(1.533e+12,'cm^3/(mol*s)'), n=0, Ea=(47700,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.08
S298 (cal/mol*K) = -6.67
G298 (kcal/mol) = -6.09
! Library reaction: FFCM1(-) ! Flux pairs: CO(2), CO2(3); O2(9), O(11); CO(2)+O2(9)=CO2(3)+O(11) 1.533000e+12 0.000 47.700
283. C7H10(56) ⇔ C7H10(1) Birad_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+10.6+10.7+10.8
Arrhenius(A=(7.38971e+10,'s^-1'), n=0.0476667, Ea=(8.08907,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn;C_rad_out_2H;Cpri_rad_out_2H] for rate rule [R7;C_rad_out_2H;Cpri_rad_out_2H] Euclidian distance = 1.0 family: Birad_recombination""")
H298 (kcal/mol) = -59.58
S298 (cal/mol*K) = -42.66
G298 (kcal/mol) = -46.87
! Template reaction: Birad_recombination ! Flux pairs: C7H10(56), C7H10(1); ! Estimated using template [Rn;C_rad_out_2H;Cpri_rad_out_2H] for rate rule [R7;C_rad_out_2H;Cpri_rad_out_2H] ! Euclidian distance = 1.0 ! family: Birad_recombination C7H10(56)=C7H10(1) 7.389708e+10 0.048 1.933
286. C7H10(1) ⇔ C7H10(59) Intra_2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+5.5+7.6+8.7
Arrhenius(A=(4.99998e+11,'s^-1'), n=0.0559095, Ea=(122.413,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH(C)_1;CdH(C)_2] Euclidian distance = 1.41421356237 family: Intra_2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 18.07
S298 (cal/mol*K) = 16.28
G298 (kcal/mol) = 13.21
! Template reaction: Intra_2+2_cycloaddition_Cd ! Flux pairs: C7H10(1), C7H10(59); ! Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH(C)_1;CdH(C)_2] ! Euclidian distance = 1.41421356237 ! family: Intra_2+2_cycloaddition_Cd C7H10(1)=C7H10(59) 4.999980e+11 0.056 29.257
268. H(10) + C7H9(43) ⇔ C7H10(1) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.8+7.9+7.9
Arrhenius(A=(5.42928e+07,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 36 used for C_rad/H/CdCs;H_rad Exact match found for rate rule [C_rad/H/CdCs;H_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -77.96
S298 (cal/mol*K) = -43.20
G298 (kcal/mol) = -65.08
! Template reaction: R_Recombination ! Flux pairs: C7H9(43), C7H10(1); H(10), C7H10(1); ! From training reaction 36 used for C_rad/H/CdCs;H_rad ! Exact match found for rate rule [C_rad/H/CdCs;H_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination H(10)+C7H9(43)=C7H10(1) 5.429276e+13 0.108 1.378
298. C7H9(43) + HO2(17) ⇔ C7H10(1) + O2(9) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.1+0.8+3.1+4.4
Arrhenius(A=(1.13791e-07,'m^3/(mol*s)'), n=4.12615, Ea=(88.7725,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;C_rad/H/CdCs] for rate rule [Orad_O_H;C_rad/H/CdCs] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -28.86
S298 (cal/mol*K) = -21.56
G298 (kcal/mol) = -22.43
! Template reaction: H_Abstraction ! Flux pairs: HO2(17), O2(9); C7H9(43), C7H10(1); ! Estimated using template [X_H;C_rad/H/CdCs] for rate rule [Orad_O_H;C_rad/H/CdCs] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H9(43)+HO2(17)=C7H10(1)+O2(9) 1.137908e-01 4.126 21.217
289. C7H9(43) + C7H11(60) ⇔ C7H10(1) + C7H10(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.8
Arrhenius(A=(6.104e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 8.0 family: Disproportionation""")
H298 (kcal/mol) = -34.73
S298 (cal/mol*K) = -33.68
G298 (kcal/mol) = -24.70
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 8.0 ! family: Disproportionation C7H9(43)+C7H11(60)=C7H10(1)+C7H10(1) 6.104000e+12 0.000 -0.550
412. C7H10(1) + H(10) ⇔ C7H11(60) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.3+7.6+7.8
Arrhenius(A=(2.7e+08,'cm^3/(mol*s)'), n=1.64, Ea=(1.58992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2557 used for Cds-CsH_Cds-CdH;HJ Exact match found for rate rule [Cds-CsH_Cds-CdH;HJ] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -43.22
S298 (cal/mol*K) = -9.52
G298 (kcal/mol) = -40.39
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C7H10(1), C7H11(60); H(10), C7H11(60); ! From training reaction 2557 used for Cds-CsH_Cds-CdH;HJ ! Exact match found for rate rule [Cds-CsH_Cds-CdH;HJ] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond C7H10(1)+H(10)=C7H11(60) 2.700000e+08 1.640 0.380
485. O2(9) + C7H11(60) ⇔ C7H10(1) + HO2(17) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+4.3+5.4+5.9
Arrhenius(A=(3.666e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(62.1324,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(900,'K'), comment="""Estimated using template [O2b;C/H2/Nd_Csrad] for rate rule [O2b;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 8.0 family: Disproportionation""")
H298 (kcal/mol) = -5.88
S298 (cal/mol*K) = -12.12
G298 (kcal/mol) = -2.27
! Template reaction: Disproportionation ! Flux pairs: C7H11(60), C7H10(1); O2(9), HO2(17); ! Estimated using template [O2b;C/H2/Nd_Csrad] for rate rule [O2b;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 8.0 ! family: Disproportionation O2(9)+C7H11(60)=C7H10(1)+HO2(17) 3.666000e+13 0.000 14.850
348. C7H10(56) ⇔ C7H10(106) Birad_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.5+11.9+12.0+12.1
Arrhenius(A=(2e+12,'s^-1'), n=0, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(550,'K'), Tmax=(650,'K'), comment="""Estimated using template [Rn;C_rad_out_H/OneDe;Cpri_rad_out_2H] for rate rule [R3_SS;C_rad_out_H/OneDe;Cpri_rad_out_2H] Euclidian distance = 2.0 family: Birad_recombination""")
H298 (kcal/mol) = -37.87
S298 (cal/mol*K) = -11.50
G298 (kcal/mol) = -34.45
! Template reaction: Birad_recombination ! Flux pairs: C7H10(56), C7H10(106); ! Estimated using template [Rn;C_rad_out_H/OneDe;Cpri_rad_out_2H] for rate rule [R3_SS;C_rad_out_H/OneDe;Cpri_rad_out_2H] ! Euclidian distance = 2.0 ! family: Birad_recombination C7H10(56)=C7H10(106) 2.000000e+12 0.000 1.800
653. C7H11(60) + OH(12) ⇔ C7H10(1) + H2O(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;C/H2/Nd_Csrad] for rate rule [O_pri_rad;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -75.58
S298 (cal/mol*K) = -16.67
G298 (kcal/mol) = -70.61
! Template reaction: Disproportionation ! Flux pairs: OH(12), H2O(14); C7H11(60), C7H10(1); ! Estimated using template [O_pri_rad;C/H2/Nd_Csrad] for rate rule [O_pri_rad;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H11(60)+OH(12)=C7H10(1)+H2O(14) 9.640000e+13 0.000 0.000
661. C7H10(1) + OH(12) ⇔ C7H9(43) + H2O(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.6+7.9
Arrhenius(A=(134,'cm^3/(mol*s)'), n=3.475, Ea=(-11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;O_pri_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -40.84
S298 (cal/mol*K) = 17.01
G298 (kcal/mol) = -45.91
! Template reaction: H_Abstraction ! Flux pairs: C7H10(1), C7H9(43); OH(12), H2O(14); ! Estimated using an average for rate rule [C/H2/CdCs;O_pri_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(1)+OH(12)=C7H9(43)+H2O(14) 1.340000e+02 3.475 -2.800
677. C7H10(1) + HO2(17) ⇔ C7H9(43) + H2O2(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.4+4.8+5.6
Arrhenius(A=(5.48764e-09,'m^3/(mol*s)'), n=4.4515, Ea=(31.7482,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -9.67
S298 (cal/mol*K) = 16.71
G298 (kcal/mol) = -14.65
! Template reaction: H_Abstraction ! Flux pairs: HO2(17), H2O2(18); C7H10(1), C7H9(43); ! Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(1)+HO2(17)=C7H9(43)+H2O2(18) 5.487644e-03 4.451 7.588
707. C7H11(60) + HO2(17) ⇔ C7H10(1) + H2O2(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -44.41
S298 (cal/mol*K) = -16.97
G298 (kcal/mol) = -39.35
! Template reaction: Disproportionation ! Flux pairs: C7H11(60), C7H10(1); HO2(17), H2O2(18); ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H11(60)+HO2(17)=C7H10(1)+H2O2(18) 9.640000e+13 0.000 0.000
336. C7H10(56) ⇔ C7H10(98) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+7.8+8.6+9.0
Arrhenius(A=(8.96625e+08,'s^-1'), n=0.311, Ea=(39.225,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad_De;XH_Rrad] for rate rule [R4radExo;Y_rad_De;XH_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -43.50
S298 (cal/mol*K) = -4.88
G298 (kcal/mol) = -42.05
! Template reaction: Intra_Disproportionation ! Flux pairs: C7H10(56), C7H10(98); ! Estimated using template [R4;Y_rad_De;XH_Rrad] for rate rule [R4radExo;Y_rad_De;XH_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_Disproportionation C7H10(56)=C7H10(98) 8.966248e+08 0.311 9.375 DUPLICATE
346. C7H10(56) ⇔ C7H10(98) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+11.9+12.3+12.6
Arrhenius(A=(3.898e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad_De;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -43.50
S298 (cal/mol*K) = -4.88
G298 (kcal/mol) = -42.05
! Template reaction: Intra_Disproportionation ! Flux pairs: C7H10(56), C7H10(98); ! Estimated using an average for rate rule [R2radExo;Y_rad_De;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_Disproportionation C7H10(56)=C7H10(98) 3.898000e+11 0.486 5.464 DUPLICATE
934. C7H10(56) ⇔ C7H10(98) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+11.9+12.3+12.6
Arrhenius(A=(3.898e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad_De;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -43.50
S298 (cal/mol*K) = -4.88
G298 (kcal/mol) = -42.05
! Template reaction: Intra_Disproportionation ! Flux pairs: C7H10(56), C7H10(98); ! Estimated using an average for rate rule [R2radExo;Y_rad_De;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_Disproportionation C7H10(56)=C7H10(98) 3.898000e+11 0.486 5.464 DUPLICATE
946. C7H10(56) ⇔ C7H10(98) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+7.8+8.6+9.0
Arrhenius(A=(8.96625e+08,'s^-1'), n=0.311, Ea=(39.225,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad_De;XH_Rrad] for rate rule [R4radExo;Y_rad_De;XH_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -43.50
S298 (cal/mol*K) = -4.88
G298 (kcal/mol) = -42.05
! Template reaction: Intra_Disproportionation ! Flux pairs: C7H10(56), C7H10(98); ! Estimated using template [R4;Y_rad_De;XH_Rrad] for rate rule [R4radExo;Y_rad_De;XH_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_Disproportionation C7H10(56)=C7H10(98) 8.966248e+08 0.311 9.375 DUPLICATE
484. O2(9) + C7H9(43) ⇔ S(149) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+8.1+8.2+8.2
Arrhenius(A=(1.08586e+08,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C_rad/H/CdCs;Y_rad] for rate rule [C_rad/H/CdCs;O2_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: R_Recombination""")
H298 (kcal/mol) = -12.70
S298 (cal/mol*K) = -47.74
G298 (kcal/mol) = 1.53
! Template reaction: R_Recombination ! Flux pairs: C7H9(43), S(149); O2(9), S(149); ! Estimated using template [C_rad/H/CdCs;Y_rad] for rate rule [C_rad/H/CdCs;O2_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: R_Recombination O2(9)+C7H9(43)=S(149) 1.085855e+14 0.108 1.378
490. O2(9) + C7H11(60) ⇔ S(150) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+8.1+8.2+8.2
Arrhenius(A=(1.08586e+08,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C_rad/H/CdCs;Y_rad] for rate rule [C_rad/H/CdCs;O2_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: R_Recombination""")
H298 (kcal/mol) = -20.34
S298 (cal/mol*K) = -28.12
G298 (kcal/mol) = -11.96
! Template reaction: R_Recombination ! Flux pairs: C7H11(60), S(150); O2(9), S(150); ! Estimated using template [C_rad/H/CdCs;Y_rad] for rate rule [C_rad/H/CdCs;O2_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: R_Recombination O2(9)+C7H11(60)=S(150) 1.085855e+14 0.108 1.378
681. S(150) ⇔ C7H10(1) + HO2(17) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+6.1+8.4+9.5
Arrhenius(A=(8.00406e+10,'s^-1'), n=0.563333, Ea=(124.683,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2OO_HNd] for rate rule [R2OO_HNd_HDe] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = 14.46
S298 (cal/mol*K) = 16.00
G298 (kcal/mol) = 9.69
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: S(150), HO2(17); S(150), C7H10(1); ! Estimated using template [R2OO_HNd] for rate rule [R2OO_HNd_HDe] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: HO2_Elimination_from_PeroxyRadical S(150)=C7H10(1)+HO2(17) 8.004056e+10 0.563 29.800
284. C7H10(57) ⇔ C7H10(1) Singlet_Carbene_Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+12.2+12.5+12.8
Arrhenius(A=(6.84965e+11,'s^-1'), n=0.4135, Ea=(17.2276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [singletcarbene_CH;CsJ2C;CH2(C=C)] for rate rule [CsJ2-C;CsJ2(CsC);CH2(C=C)] Euclidian distance = 1.41421356237 Multiplied by reaction path degeneracy 2.0 family: Singlet_Carbene_Intra_Disproportionation""")
H298 (kcal/mol) = -78.81
S298 (cal/mol*K) = -43.24
G298 (kcal/mol) = -65.92
! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: C7H10(57), C7H10(1); ! Estimated using template [singletcarbene_CH;CsJ2C;CH2(C=C)] for rate rule [CsJ2-C;CsJ2(CsC);CH2(C=C)] ! Euclidian distance = 1.41421356237 ! Multiplied by reaction path degeneracy 2.0 ! family: Singlet_Carbene_Intra_Disproportionation C7H10(57)=C7H10(1) 6.849648e+11 0.413 4.117
482. O2(9) + C7H9(43) ⇔ S(148) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.8+7.8+7.8
Arrhenius(A=(5.9277e+07,'m^3/(mol*s)'), n=-0.00388889, Ea=(-0.926059,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/CdCd;Y_rad] for rate rule [C_rad/H/CdCd;O2_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -11.88
S298 (cal/mol*K) = -27.60
G298 (kcal/mol) = -3.65
! Template reaction: R_Recombination ! Flux pairs: C7H9(43), S(148); O2(9), S(148); ! Estimated using template [C_rad/H/CdCd;Y_rad] for rate rule [C_rad/H/CdCd;O2_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+C7H9(43)=S(148) 5.927696e+13 -0.004 -0.221
1357. S(150) ⇔ S(321) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+8.8+9.8+10.2
Arrhenius(A=(1.99832e+10,'s^-1'), n=0.37247, Ea=(49.4918,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6plus;doublebond_intra_pri;radadd_intra] for rate rule [Rn2c7_alpha_long;doublebond_intra_pri;radadd_intra_O] Euclidian distance = 3.16227766017 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = -11.00
S298 (cal/mol*K) = -51.00
G298 (kcal/mol) = 4.20
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(150), S(321); ! Estimated using template [R6plus;doublebond_intra_pri;radadd_intra] for rate rule [Rn2c7_alpha_long;doublebond_intra_pri;radadd_intra_O] ! Euclidian distance = 3.16227766017 ! family: Intra_R_Add_Endocyclic S(150)=S(321) 1.998324e+10 0.372 11.829
445. C7H9(43) + C7H10(144) ⇔ C7H10(1) + C7H9(43) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.2+4.5+5.2
Arrhenius(A=(0.003924,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 1132 used for C/H2/CdCd;C_rad/H/CdCs Exact match found for rate rule [C/H2/CdCd;C_rad/H/CdCs] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -1.96
S298 (cal/mol*K) = -19.86
G298 (kcal/mol) = 3.96
! Template reaction: H_Abstraction ! Flux pairs: C7H10(144), C7H9(43); C7H9(43), C7H10(1); ! From training reaction 1132 used for C/H2/CdCd;C_rad/H/CdCs ! Exact match found for rate rule [C/H2/CdCd;C_rad/H/CdCs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H9(43)+C7H10(144)=C7H10(1)+C7H9(43) 3.924000e-03 4.340 6.300
553. C7H9(43) + C7H11(60) ⇔ C7H10(1) + C7H10(144) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+4.6+5.0+5.3
Arrhenius(A=(0.0525937,'m^3/(mol*s)'), n=2, Ea=(2.38488,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H/TwoDe;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.41421356237 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -32.77
S298 (cal/mol*K) = -13.82
G298 (kcal/mol) = -28.66
! Template reaction: Disproportionation ! Flux pairs: C7H11(60), C7H10(1); C7H9(43), C7H10(144); ! Estimated using template [C_sec_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H/TwoDe;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.41421356237 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(43)+C7H11(60)=C7H10(1)+C7H10(144) 5.259369e+04 2.000 0.570
659. C7H10(144) + OH(12) ⇔ C7H9(43) + H2O(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.0+6.6+7.0
Arrhenius(A=(9.16971e-06,'m^3/(mol*s)'), n=3.61325, Ea=(-3.94634,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec;O_pri_rad] + [C/H2/CdCd;Y_rad] for rate rule [C/H2/CdCd;O_pri_rad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -42.80
S298 (cal/mol*K) = -2.85
G298 (kcal/mol) = -41.95
! Template reaction: H_Abstraction ! Flux pairs: C7H10(144), C7H9(43); OH(12), H2O(14); ! Estimated using average of templates [C_sec;O_pri_rad] + [C/H2/CdCd;Y_rad] for rate rule [C/H2/CdCd;O_pri_rad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H10(144)+OH(12)=C7H9(43)+H2O(14) 9.169709e+00 3.613 -0.943
695. C7H9(43) + HO2(17) ⇔ O2(9) + C7H10(144) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.5-0.8+2.0+3.6
Arrhenius(A=(1.50804e-07,'m^3/(mol*s)'), n=4.12615, Ea=(122.567,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;C_rad/H/CdCd] for rate rule [Orad_O_H;C_rad/H/CdCd] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -26.90
S298 (cal/mol*K) = -1.70
G298 (kcal/mol) = -26.39
! Template reaction: H_Abstraction ! Flux pairs: C7H9(43), C7H10(144); HO2(17), O2(9); ! Estimated using template [X_H;C_rad/H/CdCd] for rate rule [Orad_O_H;C_rad/H/CdCd] ! Euclidian distance = 2.0 ! family: H_Abstraction C7H9(43)+HO2(17)=O2(9)+C7H10(144) 1.508040e-01 4.126 29.294
742. C7H10(144) + HO2(17) ⇔ C7H9(43) + H2O2(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+3.2+4.5+5.2
Arrhenius(A=(0.00592455,'m^3/(mol*s)'), n=2.62006, Ea=(47.0114,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec;O_rad/NonDeO] for rate rule [C/H2/CdCd;O_rad/NonDeO] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -11.63
S298 (cal/mol*K) = -3.15
G298 (kcal/mol) = -10.69
! Template reaction: H_Abstraction ! Flux pairs: C7H10(144), C7H9(43); HO2(17), H2O2(18); ! Estimated using template [C_sec;O_rad/NonDeO] for rate rule [C/H2/CdCd;O_rad/NonDeO] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H10(144)+HO2(17)=C7H9(43)+H2O2(18) 5.924551e+03 2.620 11.236
1826. H(10) + C7H9(43) ⇔ C7H10(144) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.3+7.4+7.5
Arrhenius(A=(4.14e-13,'cm^3/(molecule*s)'), n=0.611, Ea=(-1.82422,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 53 used for C_rad/H/CdCd;H_rad Exact match found for rate rule [C_rad/H/CdCd;H_rad] Euclidian distance = 0 family: R_Recombination Ea raised from -1.8 to -1.8 kJ/mol.""")
H298 (kcal/mol) = -76.00
S298 (cal/mol*K) = -23.34
G298 (kcal/mol) = -69.04
! Template reaction: R_Recombination ! Flux pairs: C7H9(43), C7H10(144); H(10), C7H10(144); ! From training reaction 53 used for C_rad/H/CdCd;H_rad ! Exact match found for rate rule [C_rad/H/CdCd;H_rad] ! Euclidian distance = 0 ! family: R_Recombination ! Ea raised from -1.8 to -1.8 kJ/mol. H(10)+C7H9(43)=C7H10(144) 2.493167e+11 0.611 -0.436
1843. C7H10(57) ⇔ C7H10(144) Singlet_Carbene_Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+9.3+10.7+11.3
Arrhenius(A=(3.23663e+16,'s^-1'), n=-0.885455, Ea=(87.4392,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CsJ2-C;CsJ2(CsC);CH] for rate rule [CsJ2-C;CsJ2(CsC);CH2(C)] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Singlet_Carbene_Intra_Disproportionation""")
H298 (kcal/mol) = -76.85
S298 (cal/mol*K) = -23.38
G298 (kcal/mol) = -69.88
! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: C7H10(57), C7H10(144); ! Estimated using template [CsJ2-C;CsJ2(CsC);CH] for rate rule [CsJ2-C;CsJ2(CsC);CH2(C)] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Singlet_Carbene_Intra_Disproportionation C7H10(57)=C7H10(144) 3.236630e+16 -0.885 20.898
401. C7H9(43) ⇔ H(10) + C7H8(135) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.9+4.1+7.9+9.8
Arrhenius(A=(3.58e+10,'s^-1'), n=1.38, Ea=(48.4,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 20 C7H9-12 <=> C7H8-8 + H in R_Addition_MultipleBond/training This reaction matched rate rule [Cds-CsH_Cds-(Cd-Cd-Cd)H;HJ] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 48.06
S298 (cal/mol*K) = 29.22
G298 (kcal/mol) = 39.36
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C7H9(43), C7H8(135); C7H9(43), H(10); ! Matched reaction 20 C7H9-12 <=> C7H8-8 + H in R_Addition_MultipleBond/training ! This reaction matched rate rule [Cds-CsH_Cds-(Cd-Cd-Cd)H;HJ] ! family: R_Addition_MultipleBond C7H9(43)=H(10)+C7H8(135) 3.580000e+10 1.380 48.400
483. O2(9) + C7H9(43) ⇔ C7H8(135) + HO2(17) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+4.3+5.4+5.9
Arrhenius(A=(3.666e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(62.1324,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(900,'K'), comment="""Estimated using template [O2b;C/H2/Nd_Csrad] for rate rule [O2b;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 8.0 family: Disproportionation""")
H298 (kcal/mol) = -1.04
S298 (cal/mol*K) = 7.58
G298 (kcal/mol) = -3.30
! Template reaction: Disproportionation ! Flux pairs: C7H9(43), C7H8(135); O2(9), HO2(17); ! Estimated using template [O2b;C/H2/Nd_Csrad] for rate rule [O2b;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 8.0 ! family: Disproportionation O2(9)+C7H9(43)=C7H8(135)+HO2(17) 3.666000e+13 0.000 14.850
544. C7H9(43) + C7H9(43) ⇔ C7H10(144) + C7H8(135) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+4.6+5.0+5.3
Arrhenius(A=(0.0525937,'m^3/(mol*s)'), n=2, Ea=(2.38488,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H/TwoDe;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.41421356237 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -27.93
S298 (cal/mol*K) = 5.88
G298 (kcal/mol) = -29.69
! Template reaction: Disproportionation ! Flux pairs: C7H9(43), C7H8(135); C7H9(43), C7H10(144); ! Estimated using template [C_sec_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H/TwoDe;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.41421356237 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(43)+C7H9(43)=C7H10(144)+C7H8(135) 5.259369e+04 2.000 0.570
552. C7H9(43) + C7H9(43) ⇔ C7H10(1) + C7H8(135) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.8
Arrhenius(A=(6.104e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 8.0 family: Disproportionation""")
H298 (kcal/mol) = -29.89
S298 (cal/mol*K) = -13.98
G298 (kcal/mol) = -25.73
! Template reaction: Disproportionation ! Flux pairs: C7H9(43), C7H8(135); C7H9(43), C7H10(1); ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 8.0 ! family: Disproportionation C7H9(43)+C7H9(43)=C7H10(1)+C7H8(135) 6.104000e+12 0.000 -0.550
701. C7H9(43) + HO2(17) ⇔ C7H8(135) + H2O2(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -39.57
S298 (cal/mol*K) = 2.73
G298 (kcal/mol) = -40.38
! Template reaction: Disproportionation ! Flux pairs: C7H9(43), C7H8(135); HO2(17), H2O2(18); ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(43)+HO2(17)=C7H8(135)+H2O2(18) 9.640000e+13 0.000 0.000
1338. S(149) ⇔ C7H8(135) + HO2(17) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+6.1+8.4+9.5
Arrhenius(A=(8.00406e+10,'s^-1'), n=0.563333, Ea=(124.683,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2OO_HNd] for rate rule [R2OO_HNd_HDe] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = 11.66
S298 (cal/mol*K) = 55.32
G298 (kcal/mol) = -4.82
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: S(149), C7H8(135); S(149), HO2(17); ! Estimated using template [R2OO_HNd] for rate rule [R2OO_HNd_HDe] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: HO2_Elimination_from_PeroxyRadical S(149)=C7H8(135)+HO2(17) 8.004056e+10 0.563 29.800
717. C7H11(60) + HO2(17) ⇔ S(213) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.5+7.5
Arrhenius(A=(2.55885e+07,'m^3/(mol*s)'), n=0.0538607, Ea=(2.88191,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;O_rad/NonDe] + [C_rad/H/CdCs;Y_rad] for rate rule [C_rad/H/CdCs;O_rad/NonDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -59.44
S298 (cal/mol*K) = -34.09
G298 (kcal/mol) = -49.28
! Template reaction: R_Recombination ! Flux pairs: C7H11(60), S(213); HO2(17), S(213); ! Estimated using average of templates [C_sec_rad;O_rad/NonDe] + [C_rad/H/CdCs;Y_rad] for rate rule [C_rad/H/CdCs;O_rad/NonDe] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination C7H11(60)+HO2(17)=S(213) 2.558849e+13 0.054 0.689
1381. S(213) + HO2(17) ⇔ S(150) + H2O2(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.9+5.1+5.8
Arrhenius(A=(41000,'cm^3/(mol*s)'), n=2.5, Ea=(42.7019,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = 0.57
S298 (cal/mol*K) = 1.12
G298 (kcal/mol) = 0.23
! Template reaction: H_Abstraction ! Flux pairs: S(213), S(150); HO2(17), H2O2(18); ! From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO ! Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] ! Euclidian distance = 0 ! family: H_Abstraction S(213)+HO2(17)=S(150)+H2O2(18) 4.100000e+04 2.500 10.206
1405. C7H10(1) + S(150) ⇔ S(213) + C7H9(43) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.7+5.0+5.8
Arrhenius(A=(0.02964,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;OOC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -10.24
S298 (cal/mol*K) = 15.59
G298 (kcal/mol) = -14.89
! Template reaction: H_Abstraction ! Flux pairs: S(150), S(213); C7H10(1), C7H9(43); ! Estimated using an average for rate rule [C/H2/CdCs;OOC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(1)+S(150)=S(213)+C7H9(43) 2.964000e-02 4.313 8.016
1467. C7H9(43) + S(150) ⇔ S(213) + C7H8(135) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -40.13
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = -40.61
! Template reaction: Disproportionation ! Flux pairs: C7H9(43), C7H8(135); S(150), S(213); ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(43)+S(150)=S(213)+C7H8(135) 9.640000e+13 0.000 0.000
1482. S(150) + C7H11(60) ⇔ C7H10(1) + S(213) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -44.97
S298 (cal/mol*K) = -18.09
G298 (kcal/mol) = -39.58
! Template reaction: Disproportionation ! Flux pairs: C7H11(60), C7H10(1); S(150), S(213); ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation S(150)+C7H11(60)=C7H10(1)+S(213) 9.640000e+13 0.000 0.000
1667. S(150) + HO2(17) ⇔ O2(9) + S(213) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.5+5.4+5.3
Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(-8.1588,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 244 used for Orad_O_H;OOC Exact match found for rate rule [Orad_O_H;OOC] Euclidian distance = 0 family: H_Abstraction Ea raised from -8.2 to -8.2 kJ/mol.""")
H298 (kcal/mol) = -39.10
S298 (cal/mol*K) = -5.97
G298 (kcal/mol) = -37.32
! Template reaction: H_Abstraction ! Flux pairs: S(150), S(213); HO2(17), O2(9); ! From training reaction 244 used for Orad_O_H;OOC ! Exact match found for rate rule [Orad_O_H;OOC] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -8.2 to -8.2 kJ/mol. S(150)+HO2(17)=O2(9)+S(213) 1.200000e+11 0.000 -1.950
2033. C7H10(144) + S(150) ⇔ S(213) + C7H9(43) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.4+4.7+5.5
Arrhenius(A=(0.01482,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C_sec;OOC] for rate rule [C/H2/CdCd;OOC] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -12.20
S298 (cal/mol*K) = -4.27
G298 (kcal/mol) = -10.93
! Template reaction: H_Abstraction ! Flux pairs: S(150), S(213); C7H10(144), C7H9(43); ! Estimated using template [C_sec;OOC] for rate rule [C/H2/CdCd;OOC] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H10(144)+S(150)=S(213)+C7H9(43) 1.482000e-02 4.313 8.016
2093. H(10) + S(150) ⇔ S(213) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.3+7.4+7.5
Arrhenius(A=(8.85448e+06,'m^3/(mol*s)'), n=0.215594, Ea=(6.38946,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;O_rad/NonDe] + [H_rad;O_sec_rad] for rate rule [H_rad;O_rad/NonDe] Euclidian distance = 1.0 family: R_Recombination""")
H298 (kcal/mol) = -88.20
S298 (cal/mol*K) = -27.61
G298 (kcal/mol) = -79.97
! Template reaction: R_Recombination ! Flux pairs: H(10), S(213); S(150), S(213); ! Estimated using average of templates [Y_rad;O_rad/NonDe] + [H_rad;O_sec_rad] for rate rule [H_rad;O_rad/NonDe] ! Euclidian distance = 1.0 ! family: R_Recombination H(10)+S(150)=S(213) 8.854475e+12 0.216 1.527
425. C7H11(142) ⇔ C7H11(60) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+7.2+7.9+8.3
Arrhenius(A=(114000,'s^-1'), n=1.2, Ea=(27.196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 46 used for R7_linear;doublebond_intra_pri_2H;radadd_intra_cs2H Exact match found for rate rule [R7_linear;doublebond_intra_pri_2H;radadd_intra_cs2H] Euclidian distance = 0 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = -25.75
S298 (cal/mol*K) = -24.99
G298 (kcal/mol) = -18.30
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: C7H11(142), C7H11(60); ! From training reaction 46 used for R7_linear;doublebond_intra_pri_2H;radadd_intra_cs2H ! Exact match found for rate rule [R7_linear;doublebond_intra_pri_2H;radadd_intra_cs2H] ! Euclidian distance = 0 ! family: Intra_R_Add_Endocyclic C7H11(142)=C7H11(60) 1.140000e+05 1.200 6.500
972. C7H11(142) + OH(12) ⇔ C7H10(98) + H2O(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 33 used for O_pri_rad;C/H2/Nd_Csrad Exact match found for rate rule [O_pri_rad;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -85.25
S298 (cal/mol*K) = -3.88
G298 (kcal/mol) = -84.09
! Template reaction: Disproportionation ! From training reaction 33 used for O_pri_rad;C/H2/Nd_Csrad ! Exact match found for rate rule [O_pri_rad;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H11(142)+OH(12)=C7H10(98)+H2O(14) 4.820000e+13 0.000 0.000
984. O2(9) + C7H11(142) ⇔ C7H10(98) + HO2(17) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+4.0+5.1+5.6
Arrhenius(A=(1.833e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(62.1324,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(900,'K'), comment="""From training reaction 15 used for O2b;C/H2/Nd_Csrad Exact match found for rate rule [O2b;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -15.55
S298 (cal/mol*K) = 0.67
G298 (kcal/mol) = -15.75
! Template reaction: Disproportionation ! From training reaction 15 used for O2b;C/H2/Nd_Csrad ! Exact match found for rate rule [O2b;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation O2(9)+C7H11(142)=C7H10(98)+HO2(17) 1.833000e+13 0.000 14.850
1009. C7H11(142) + HO2(17) ⇔ C7H10(98) + H2O2(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -54.08
S298 (cal/mol*K) = -4.18
G298 (kcal/mol) = -52.83
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H11(142)+HO2(17)=C7H10(98)+H2O2(18) 4.820000e+13 0.000 0.000
1021. C7H9(43) + C7H11(142) ⇔ C7H10(1) + C7H10(98) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.5
Arrhenius(A=(3.052e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -44.40
S298 (cal/mol*K) = -20.89
G298 (kcal/mol) = -38.18
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(43)+C7H11(142)=C7H10(1)+C7H10(98) 3.052000e+12 0.000 -0.550
1361. C7H11(142) + O(11) ⇔ C7H10(98) + OH(12) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_1centerbirad;C/H2/Nd_Csrad] for rate rule [O_atom_triplet;C/H2/Nd_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -69.21
S298 (cal/mol*K) = 0.36
G298 (kcal/mol) = -69.31
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;C/H2/Nd_Csrad] for rate rule [O_atom_triplet;C/H2/Nd_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H11(142)+O(11)=C7H10(98)+OH(12) 3.620000e+12 0.000 0.000
1991. C7H9(43) + C7H11(142) ⇔ C7H10(144) + C7H10(98) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.4+5.6+5.8
Arrhenius(A=(319.424,'m^3/(mol*s)'), n=1, Ea=(1.94556,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;C/H2/Nd_Csrad] + [C_rad/H/TwoDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/TwoDe;C/H2/Nd_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -42.44
S298 (cal/mol*K) = -1.03
G298 (kcal/mol) = -42.14
! Template reaction: Disproportionation ! Estimated using average of templates [C_sec_rad;C/H2/Nd_Csrad] + [C_rad/H/TwoDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/TwoDe;C/H2/Nd_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H9(43)+C7H11(142)=C7H10(144)+C7H10(98) 3.194241e+08 1.000 0.465
2352. C7H11(142) + S(150) ⇔ S(213) + C7H10(98) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -54.64
S298 (cal/mol*K) = -5.30
G298 (kcal/mol) = -53.06
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H11(142)+S(150)=S(213)+C7H10(98) 4.820000e+13 0.000 0.000
2387. H(10) + C7H10(98) ⇔ C7H11(142) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.8+7.2+7.5
Arrhenius(A=(3.01e+08,'cm^3/(mol*s)'), n=1.6, Ea=(10.0416,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 10 used for Cds-CsH_Cds-HH;HJ Exact match found for rate rule [Cds-CsH_Cds-HH;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -33.55
S298 (cal/mol*K) = -22.31
G298 (kcal/mol) = -26.91
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C7H10(98), C7H11(142); H(10), C7H11(142); ! From training reaction 10 used for Cds-CsH_Cds-HH;HJ ! Exact match found for rate rule [Cds-CsH_Cds-HH;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond H(10)+C7H10(98)=C7H11(142) 3.010000e+08 1.600 2.400
2397. H(10) + C7H10(56) ⇔ C7H11(142) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.5+7.6+7.6
Arrhenius(A=(2.71464e+07,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 36 used for C_rad/H/CdCs;H_rad Exact match found for rate rule [C_rad/H/CdCs;H_rad] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -77.06
S298 (cal/mol*K) = -27.19
G298 (kcal/mol) = -68.95
! Template reaction: R_Recombination ! Flux pairs: C7H10(56), C7H11(142); H(10), C7H11(142); ! From training reaction 36 used for C_rad/H/CdCs;H_rad ! Exact match found for rate rule [C_rad/H/CdCs;H_rad] ! Euclidian distance = 0 ! family: R_Recombination H(10)+C7H10(56)=C7H11(142) 2.714638e+13 0.108 1.378
2410. C7H10(56) + HO2(17) ⇔ O2(9) + C7H11(142) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.4+0.5+2.8+4.1
Arrhenius(A=(5.68954e-08,'m^3/(mol*s)'), n=4.12615, Ea=(88.7725,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;C_rad/H/CdCs] for rate rule [Orad_O_H;C_rad/H/CdCs] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -27.96
S298 (cal/mol*K) = -5.55
G298 (kcal/mol) = -26.30
! Template reaction: H_Abstraction ! Flux pairs: HO2(17), O2(9); C7H10(56), C7H11(142); ! Estimated using template [X_H;C_rad/H/CdCs] for rate rule [Orad_O_H;C_rad/H/CdCs] ! Euclidian distance = 2.0 ! family: H_Abstraction C7H10(56)+HO2(17)=O2(9)+C7H11(142) 5.689542e-02 4.126 21.217
2450. C7H10(56) + C7H10(144) ⇔ C7H9(43) + C7H11(142) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+2.9+4.2+4.9
Arrhenius(A=(0.001962,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 1132 used for C/H2/CdCd;C_rad/H/CdCs Exact match found for rate rule [C/H2/CdCd;C_rad/H/CdCs] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -1.06
S298 (cal/mol*K) = -3.85
G298 (kcal/mol) = 0.09
! Template reaction: H_Abstraction ! Flux pairs: C7H10(144), C7H9(43); C7H10(56), C7H11(142); ! From training reaction 1132 used for C/H2/CdCd;C_rad/H/CdCs ! Exact match found for rate rule [C/H2/CdCd;C_rad/H/CdCs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H10(56)+C7H10(144)=C7H9(43)+C7H11(142) 1.962000e-03 4.340 6.300
2464. C7H10(1) + C7H10(56) ⇔ C7H9(43) + C7H11(142) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.4+4.0+5.0
Arrhenius(A=(0.00916,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = 0.90
S298 (cal/mol*K) = 16.01
G298 (kcal/mol) = -3.87
! Template reaction: H_Abstraction ! Flux pairs: C7H10(1), C7H9(43); C7H10(56), C7H11(142); ! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(1)+C7H10(56)=C7H9(43)+C7H11(142) 9.160000e-03 4.340 11.700
2564. C7H10(56) + C7H11(142) ⇔ C7H11(142) + C7H10(98) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.3+6.2
Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -43.50
S298 (cal/mol*K) = -4.88
G298 (kcal/mol) = -42.05
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H10(56)+C7H11(142)=C7H11(142)+C7H10(98) 1.526000e+12 0.000 -0.550
2388. C2H4(33) + C5H7(229) ⇔ C7H11(142) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.1+4.4+5.1
Arrhenius(A=(2700,'cm^3/(mol*s)','*|/',2), n=2.7, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 3 used for Cds-HH_Cds-HH;CsJ-CdHH Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CdHH] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -1.14
S298 (cal/mol*K) = -29.03
G298 (kcal/mol) = 7.52
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(33), C7H11(142); C5H7(229), C7H11(142); ! From training reaction 3 used for Cds-HH_Cds-HH;CsJ-CdHH ! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CdHH] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: R_Addition_MultipleBond C2H4(33)+C5H7(229)=C7H11(142) 2.700000e+03 2.700 11.300
2657. C7H9(43) + OH(12) ⇔ C7H8(135) + H2O(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;C/H2/Nd_Csrad] for rate rule [O_pri_rad;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -70.74
S298 (cal/mol*K) = 3.03
G298 (kcal/mol) = -71.64
! Template reaction: Disproportionation ! Flux pairs: OH(12), H2O(14); C7H9(43), C7H8(135); ! Estimated using template [O_pri_rad;C/H2/Nd_Csrad] for rate rule [O_pri_rad;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(43)+OH(12)=C7H8(135)+H2O(14) 9.640000e+13 0.000 0.000
2830. O2(9) + C5H7(229) ⇔ S(459) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.8+7.8+7.8
Arrhenius(A=(5.9277e+07,'m^3/(mol*s)'), n=-0.00388889, Ea=(-0.926059,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/CdCd;Y_rad] for rate rule [C_rad/H/CdCd;O2_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -8.68
S298 (cal/mol*K) = -27.49
G298 (kcal/mol) = -0.49
! Template reaction: R_Recombination ! Flux pairs: C5H7(229), S(459); O2(9), S(459); ! Estimated using template [C_rad/H/CdCd;Y_rad] for rate rule [C_rad/H/CdCd;O2_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+C5H7(229)=S(459) 5.927696e+13 -0.004 -0.221
967. C7H10(98) ⇔ C7H10(257) Intra_2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+5.5+7.6+8.7
Arrhenius(A=(4.99998e+11,'s^-1'), n=0.0559095, Ea=(122.413,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH(C)_1;CdH2_2] Euclidian distance = 1.41421356237 family: Intra_2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 11.90
S298 (cal/mol*K) = -4.82
G298 (kcal/mol) = 13.34
! Template reaction: Intra_2+2_cycloaddition_Cd ! Flux pairs: C7H10(98), C7H10(257); ! Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH(C)_1;CdH2_2] ! Euclidian distance = 1.41421356237 ! family: Intra_2+2_cycloaddition_Cd C7H10(98)=C7H10(257) 4.999980e+11 0.056 29.257
2829. O2(9) + C5H7(229) ⇔ S(458) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.1+7.1+7.2
Arrhenius(A=(365930,'m^3/(mol*s)'), n=0.489115, Ea=(-0.453403,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_pri_rad;O2_birad] + [C_rad/H2/Cd;Y_rad] for rate rule [C_rad/H2/Cd;O2_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: R_Recombination""")
H298 (kcal/mol) = -10.06
S298 (cal/mol*K) = -30.09
G298 (kcal/mol) = -1.09
! Template reaction: R_Recombination ! Flux pairs: C5H7(229), S(458); O2(9), S(458); ! Estimated using average of templates [C_pri_rad;O2_birad] + [C_rad/H2/Cd;Y_rad] for rate rule [C_rad/H2/Cd;O2_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: R_Recombination O2(9)+C5H7(229)=S(458) 3.659304e+11 0.489 -0.108
1659. S(148) ⇔ S(338) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+9.1+10.1+10.5
Arrhenius(A=(3.99665e+10,'s^-1'), n=0.37247, Ea=(49.4918,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6plus;doublebond_intra_pri;radadd_intra] for rate rule [Rn2c7_alpha_long;doublebond_intra_pri;radadd_intra_O] Euclidian distance = 3.16227766017 Multiplied by reaction path degeneracy 2.0 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = -10.23
S298 (cal/mol*K) = -50.94
G298 (kcal/mol) = 4.95
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(148), S(338); ! Estimated using template [R6plus;doublebond_intra_pri;radadd_intra] for rate rule [Rn2c7_alpha_long;doublebond_intra_pri;radadd_intra_O] ! Euclidian distance = 3.16227766017 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_R_Add_Endocyclic S(148)=S(338) 3.996647e+10 0.372 11.829
1654. H(10) + S(334) ⇔ S(148) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.5+7.6+7.6
Arrhenius(A=(2.71464e+07,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 36 used for C_rad/H/CdCs;H_rad Exact match found for rate rule [C_rad/H/CdCs;H_rad] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -69.56
S298 (cal/mol*K) = -24.82
G298 (kcal/mol) = -62.17
! Template reaction: R_Recombination ! Flux pairs: S(334), S(148); H(10), S(148); ! From training reaction 36 used for C_rad/H/CdCs;H_rad ! Exact match found for rate rule [C_rad/H/CdCs;H_rad] ! Euclidian distance = 0 ! family: R_Recombination H(10)+S(334)=S(148) 2.714638e+13 0.108 1.378
1689. C7H11(60) + S(334) ⇔ C7H10(1) + S(148) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.5
Arrhenius(A=(3.052e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -26.34
S298 (cal/mol*K) = -15.30
G298 (kcal/mol) = -21.78
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H11(60)+S(334)=C7H10(1)+S(148) 3.052000e+12 0.000 -0.550
1709. HO2(17) + S(334) ⇔ O2(9) + S(148) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.4+0.5+2.8+4.1
Arrhenius(A=(5.68954e-08,'m^3/(mol*s)'), n=4.12615, Ea=(88.7725,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;C_rad/H/CdCs] for rate rule [Orad_O_H;C_rad/H/CdCs] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -20.46
S298 (cal/mol*K) = -3.18
G298 (kcal/mol) = -19.52
! Template reaction: H_Abstraction ! Flux pairs: HO2(17), O2(9); S(334), S(148); ! Estimated using template [X_H;C_rad/H/CdCs] for rate rule [Orad_O_H;C_rad/H/CdCs] ! Euclidian distance = 2.0 ! family: H_Abstraction HO2(17)+S(334)=O2(9)+S(148) 5.689542e-02 4.126 21.217
1733. C7H10(144) + S(334) ⇔ C7H9(43) + S(148) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+2.9+4.1+4.9
Arrhenius(A=(0.001962,'cm^3/(mol*s)'), n=4.34, Ea=(26.9142,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 1132 used for C/H2/CdCd;C_rad/H/CdCs Exact match found for rate rule [C/H2/CdCd;C_rad/H/CdCs] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = 6.43
S298 (cal/mol*K) = -1.48
G298 (kcal/mol) = 6.87
! Template reaction: H_Abstraction ! Flux pairs: C7H10(144), C7H9(43); S(334), S(148); ! From training reaction 1132 used for C/H2/CdCd;C_rad/H/CdCs ! Exact match found for rate rule [C/H2/CdCd;C_rad/H/CdCs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H10(144)+S(334)=C7H9(43)+S(148) 1.962000e-03 4.340 6.433
1742. C7H9(43) + S(148) ⇔ C7H10(1) + S(334) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+2.7+4.3+5.3
Arrhenius(A=(0.01832,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] Euclidian distance = 0 Multiplied by reaction path degeneracy 8.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.39
S298 (cal/mol*K) = -18.38
G298 (kcal/mol) = -2.91
! Template reaction: H_Abstraction ! Flux pairs: C7H9(43), C7H10(1); S(148), S(334); ! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 8.0 ! family: H_Abstraction C7H9(43)+S(148)=C7H10(1)+S(334) 1.832000e-02 4.340 11.700
1798. C7H11(142) + S(334) ⇔ S(148) + C7H10(98) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.3+6.2
Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -36.01
S298 (cal/mol*K) = -2.51
G298 (kcal/mol) = -35.26
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H11(142)+S(334)=S(148)+C7H10(98) 1.526000e+12 0.000 -0.550
2124. O2(9) + C7H8(135) ⇔ S(334) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+4.0+5.4+6.1
Arrhenius(A=(1.35384,'m^3/(mol*s)'), n=2.24862, Ea=(54.3131,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CdH_Cds-CdH;YJ] for rate rule [Cds-CdH_Cds-CdH;O2b] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 40.3 to 54.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 9.62
S298 (cal/mol*K) = -32.01
G298 (kcal/mol) = 19.16
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O2(9), S(334); C7H8(135), S(334); ! Estimated using template [Cds-CdH_Cds-CdH;YJ] for rate rule [Cds-CdH_Cds-CdH;O2b] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: R_Addition_MultipleBond ! Ea raised from 40.3 to 54.3 kJ/mol to match endothermicity of reaction. O2(9)+C7H8(135)=S(334) 1.353838e+06 2.249 12.981
3954. C7H9(43) + S(334) ⇔ C7H8(135) + S(148) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.5
Arrhenius(A=(3.052e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -21.50
S298 (cal/mol*K) = 4.40
G298 (kcal/mol) = -22.81
! Template reaction: Disproportionation ! Flux pairs: S(334), C7H8(135); C7H9(43), S(148); ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(43)+S(334)=C7H8(135)+S(148) 3.052000e+12 0.000 -0.550
2671. OH(12) + C5H8(433) ⇔ H2O(14) + C5H7(229) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+6.1+6.7+7.1
Arrhenius(A=(6.04483e-06,'m^3/(mol*s)'), n=3.684, Ea=(-5.35552,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd;O_pri_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -38.80
S298 (cal/mol*K) = 0.46
G298 (kcal/mol) = -38.94
! Template reaction: H_Abstraction ! Flux pairs: C5H8(433), C5H7(229); OH(12), H2O(14); ! Estimated using an average for rate rule [C/H3/Cd;O_pri_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction OH(12)+C5H8(433)=H2O(14)+C5H7(229) 6.044833e+00 3.684 -1.280
2710. HO2(17) + C5H7(229) ⇔ O2(9) + C5H8(433) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.9+1.4+3.4+4.5
Arrhenius(A=(4.57789e-06,'m^3/(mol*s)'), n=3.62211, Ea=(79.6291,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;C_rad/H2/Cd\H_Cd\H2] for rate rule [Orad_O_H;C_rad/H2/Cd\H_Cd\H2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -30.90
S298 (cal/mol*K) = -5.01
G298 (kcal/mol) = -29.41
! Template reaction: H_Abstraction ! Flux pairs: C5H7(229), C5H8(433); HO2(17), O2(9); ! Estimated using template [X_H;C_rad/H2/Cd\H_Cd\H2] for rate rule [Orad_O_H;C_rad/H2/Cd\H_Cd\H2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction HO2(17)+C5H7(229)=O2(9)+C5H8(433) 4.577885e+00 3.622 19.032
2732. H2O2(18) + C5H7(229) ⇔ HO2(17) + C5H8(433) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+3.1+4.5+5.4
Arrhenius(A=(0.0351,'cm^3/(mol*s)','*|/',3), n=4.22, Ea=(41.2542,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""From training reaction 39 used for H2O2;C_rad/H2/Cd\H_Cd\H2 Exact match found for rate rule [H2O2;C_rad/H2/Cd\H_Cd\H2] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = 7.63
S298 (cal/mol*K) = -0.16
G298 (kcal/mol) = 7.68
! Template reaction: H_Abstraction ! Flux pairs: C5H7(229), C5H8(433); H2O2(18), HO2(17); ! From training reaction 39 used for H2O2;C_rad/H2/Cd\H_Cd\H2 ! Exact match found for rate rule [H2O2;C_rad/H2/Cd\H_Cd\H2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction H2O2(18)+C5H7(229)=HO2(17)+C5H8(433) 3.510000e-02 4.220 9.860
2804. C7H10(1) + C5H7(229) ⇔ C7H9(43) + C5H8(433) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+3.1+4.7+5.7
Arrhenius(A=(0.03616,'cm^3/(mol*s)'), n=4.34, Ea=(46.8608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cd\H_Cd\H2] Euclidian distance = 0 Multiplied by reaction path degeneracy 8.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.04
S298 (cal/mol*K) = 16.55
G298 (kcal/mol) = -6.97
! Template reaction: H_Abstraction ! Flux pairs: C5H7(229), C5H8(433); C7H10(1), C7H9(43); ! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cd\H_Cd\H2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 8.0 ! family: H_Abstraction C7H10(1)+C5H7(229)=C7H9(43)+C5H8(433) 3.616000e-02 4.340 11.200
2991. C7H9(43) + C5H7(229) ⇔ C7H8(135) + C5H8(433) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.16e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cd;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 8.0 family: Disproportionation""")
H298 (kcal/mol) = -31.93
S298 (cal/mol*K) = 2.57
G298 (kcal/mol) = -32.70
! Template reaction: Disproportionation ! Flux pairs: C7H9(43), C7H8(135); C5H7(229), C5H8(433); ! Estimated using template [C_rad/H2/Cd;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 8.0 ! family: Disproportionation C7H9(43)+C5H7(229)=C7H8(135)+C5H8(433) 1.160000e+13 0.000 -0.130
3052. C7H11(60) + C5H7(229) ⇔ C7H10(1) + C5H8(433) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.16e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cd;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 8.0 family: Disproportionation""")
H298 (kcal/mol) = -36.77
S298 (cal/mol*K) = -17.13
G298 (kcal/mol) = -31.67
! Template reaction: Disproportionation ! Flux pairs: C7H11(60), C7H10(1); C5H7(229), C5H8(433); ! Estimated using template [C_rad/H2/Cd;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 8.0 ! family: Disproportionation C7H11(60)+C5H7(229)=C7H10(1)+C5H8(433) 1.160000e+13 0.000 -0.130
3499. C7H10(144) + C5H7(229) ⇔ C7H9(43) + C5H8(433) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.4+4.7+5.5
Arrhenius(A=(0.00772,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 1131 used for C/H2/CdCd;C_rad/H2/Cd\H_Cd\H2 Exact match found for rate rule [C/H2/CdCd;C_rad/H2/Cd\H_Cd\H2] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -4.00
S298 (cal/mol*K) = -3.31
G298 (kcal/mol) = -3.01
! Template reaction: H_Abstraction ! Flux pairs: C5H7(229), C5H8(433); C7H10(144), C7H9(43); ! From training reaction 1131 used for C/H2/CdCd;C_rad/H2/Cd\H_Cd\H2 ! Exact match found for rate rule [C/H2/CdCd;C_rad/H2/Cd\H_Cd\H2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(144)+C5H7(229)=C7H9(43)+C5H8(433) 7.720000e-03 4.340 6.700
3672. S(150) + C5H8(433) ⇔ S(213) + C5H7(229) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+3.1+4.6+5.5
Arrhenius(A=(1.73499e-09,'m^3/(mol*s)'), n=4.65, Ea=(40.9195,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cd;O_rad/NonDeO] for rate rule [C/H3/Cd;OOC] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.20
S298 (cal/mol*K) = -0.96
G298 (kcal/mol) = -7.91
! Template reaction: H_Abstraction ! Flux pairs: C5H8(433), C5H7(229); S(150), S(213); ! Estimated using template [C/H3/Cd;O_rad/NonDeO] for rate rule [C/H3/Cd;OOC] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction S(150)+C5H8(433)=S(213)+C5H7(229) 1.734990e-03 4.650 9.780
4707. H(10) + C5H7(229) ⇔ C5H8(433) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.2+8.3+8.3
Arrhenius(A=(6.312e+12,'cm^3/(mol*s)'), n=0.461, Ea=(-0.004184,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 15 used for C_rad/H2/Cd;H_rad Exact match found for rate rule [C_rad/H2/Cd;H_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -80.00
S298 (cal/mol*K) = -26.65
G298 (kcal/mol) = -72.06
! Template reaction: R_Recombination ! Flux pairs: C5H7(229), C5H8(433); H(10), C5H8(433); ! From training reaction 15 used for C_rad/H2/Cd;H_rad ! Exact match found for rate rule [C_rad/H2/Cd;H_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination H(10)+C5H7(229)=C5H8(433) 6.312000e+12 0.461 -0.001
5035. C7H11(142) + C5H7(229) ⇔ C7H10(98) + C5H8(433) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.8e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -46.44
S298 (cal/mol*K) = -4.34
G298 (kcal/mol) = -45.15
! Template reaction: Disproportionation ! From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad ! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H11(142)+C5H7(229)=C7H10(98)+C5H8(433) 5.800000e+12 0.000 -0.130
3762. C5H7(229) + C5H7(229) ⇔ S(516) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.5e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H/CdCd;C_rad/H/CdCd] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -35.01
S298 (cal/mol*K) = -36.76
G298 (kcal/mol) = -24.06
! Template reaction: R_Recombination ! Flux pairs: C5H7(229), S(516); C5H7(229), S(516); ! Estimated using an average for rate rule [C_rad/H/CdCd;C_rad/H/CdCd] ! Euclidian distance = 0 ! family: R_Recombination C5H7(229)+C5H7(229)=S(516) 2.500000e+13 0.000 0.000
3753. C5H7(229) + C5H7(229) ⇔ S(515) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.3+7.3
Arrhenius(A=(2.04e+13,'cm^3/(mol*s)'), n=0, Ea=(-1.08784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 130 used for C_rad/H2/Cd;C_rad/H/CdCd Exact match found for rate rule [C_rad/H/CdCd;C_rad/H2/Cd] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -39.96
S298 (cal/mol*K) = -35.38
G298 (kcal/mol) = -29.42
! Template reaction: R_Recombination ! Flux pairs: C5H7(229), S(515); C5H7(229), S(515); ! From training reaction 130 used for C_rad/H2/Cd;C_rad/H/CdCd ! Exact match found for rate rule [C_rad/H/CdCd;C_rad/H2/Cd] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination C5H7(229)+C5H7(229)=S(515) 2.040000e+13 0.000 -0.260
3729. C5H7(229) + C5H7(229) ⇔ S(504) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.3+7.3
Arrhenius(A=(2.04e+13,'cm^3/(mol*s)'), n=0, Ea=(-1.08784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 125 used for C_rad/H2/Cd;C_rad/H2/Cd Exact match found for rate rule [C_rad/H2/Cd;C_rad/H2/Cd] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -44.91
S298 (cal/mol*K) = -36.74
G298 (kcal/mol) = -33.96
! Template reaction: R_Recombination ! Flux pairs: C5H7(229), S(504); C5H7(229), S(504); ! From training reaction 125 used for C_rad/H2/Cd;C_rad/H2/Cd ! Exact match found for rate rule [C_rad/H2/Cd;C_rad/H2/Cd] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination C5H7(229)+C5H7(229)=S(504) 2.040000e+13 0.000 -0.260
5322. S(516) ⇔ S(504) 6_membered_central_C-C_shift
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.2+4.6+7.2+8.5
Arrhenius(A=(2.48474e+11,'s^-1'), n=0.288169, Ea=(147.049,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1_5_unsaturated_hexane] for rate rule [1_5_hexadiene] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: 6_membered_central_C-C_shift""")
H298 (kcal/mol) = -9.90
S298 (cal/mol*K) = 0.02
G298 (kcal/mol) = -9.91
! Template reaction: 6_membered_central_C-C_shift ! Flux pairs: S(516), S(504); ! Estimated using template [1_5_unsaturated_hexane] for rate rule [1_5_hexadiene] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: 6_membered_central_C-C_shift S(516)=S(504) 2.484736e+11 0.288 35.146
2090. C7H8(135) ⇔ C7H8(373) Intra_2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+5.8+7.9+9.0
Arrhenius(A=(9.99996e+11,'s^-1'), n=0.0559095, Ea=(122.413,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH(C)_1;CdH(C)_2] Euclidian distance = 1.41421356237 Multiplied by reaction path degeneracy 2.0 family: Intra_2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 21.79
S298 (cal/mol*K) = 5.14
G298 (kcal/mol) = 20.26
! Template reaction: Intra_2+2_cycloaddition_Cd ! Flux pairs: C7H8(135), C7H8(373); ! Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH(C)_1;CdH(C)_2] ! Euclidian distance = 1.41421356237 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_2+2_cycloaddition_Cd C7H8(135)=C7H8(373) 9.999960e+11 0.056 29.257
637. C7H10(106) ⇔ C7H10(178) Intra_2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+5.5+7.6+8.7
Arrhenius(A=(4.99998e+11,'s^-1'), n=0.0559095, Ea=(122.413,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH(C)_1;CdH2_2] Euclidian distance = 1.41421356237 family: Intra_2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 11.95
S298 (cal/mol*K) = -4.80
G298 (kcal/mol) = 13.38
! Template reaction: Intra_2+2_cycloaddition_Cd ! Flux pairs: C7H10(106), C7H10(178); ! Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH(C)_1;CdH2_2] ! Euclidian distance = 1.41421356237 ! family: Intra_2+2_cycloaddition_Cd C7H10(106)=C7H10(178) 4.999980e+11 0.056 29.257
1359. S(322) + O(11) ⇔ S(150) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.5+7.7+7.7
Arrhenius(A=(54738.4,'m^3/(mol*s)'), n=0.884925, Ea=(-2.91916,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 3 used for O_rad/NonDe;O_birad Exact match found for rate rule [O_rad/NonDe;O_birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -60.56
S298 (cal/mol*K) = -30.20
G298 (kcal/mol) = -51.56
! Template reaction: Birad_R_Recombination ! Flux pairs: S(322), S(150); O(11), S(150); ! From training reaction 3 used for O_rad/NonDe;O_birad ! Exact match found for rate rule [O_rad/NonDe;O_birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination S(322)+O(11)=S(150) 5.473844e+10 0.885 -0.698
2092. S(322) + OH(12) ⇔ S(213) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 103 used for O_pri_rad;O_rad/NonDe Exact match found for rate rule [O_pri_rad;O_rad/NonDe] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -45.99
S298 (cal/mol*K) = -35.86
G298 (kcal/mol) = -35.31
! Template reaction: R_Recombination ! Flux pairs: OH(12), S(213); S(322), S(213); ! From training reaction 103 used for O_pri_rad;O_rad/NonDe ! Exact match found for rate rule [O_pri_rad;O_rad/NonDe] ! Euclidian distance = 0 ! family: R_Recombination S(322)+OH(12)=S(213) 2.000000e+13 0.000 0.000
7169. C7H11(60) + O(11) ⇔ S(322) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-0.4+2.7+4.3
Arrhenius(A=(83156.7,'m^3/(mol*s)'), n=1.09561, Ea=(163.888,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H/OneDeC;O_birad] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -78.90
S298 (cal/mol*K) = -25.85
G298 (kcal/mol) = -71.20
! Template reaction: Birad_R_Recombination ! Flux pairs: C7H11(60), S(322); O(11), S(322); ! Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H/OneDeC;O_birad] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Birad_R_Recombination C7H11(60)+O(11)=S(322) 8.315673e+10 1.096 39.170
7151. S(988) ⇔ S(322) Intra_R_Add_Exocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+7.7+8.9+9.5
Arrhenius(A=(1.19e+11,'s^-1'), n=0.08, Ea=(69.8728,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R8;multiplebond_intra;radadd_intra_cs2H] for rate rule [R8;carbonylbond_intra_H;radadd_intra_cs2H] Euclidian distance = 2.0 family: Intra_R_Add_Exocyclic""")
H298 (kcal/mol) = 1.86
S298 (cal/mol*K) = -22.83
G298 (kcal/mol) = 8.66
! Template reaction: Intra_R_Add_Exocyclic ! Flux pairs: S(988), S(322); ! Estimated using template [R8;multiplebond_intra;radadd_intra_cs2H] for rate rule [R8;carbonylbond_intra_H;radadd_intra_cs2H] ! Euclidian distance = 2.0 ! family: Intra_R_Add_Exocyclic S(988)=S(322) 1.190000e+11 0.080 16.700
7178. S(988) ⇔ S(1006) Intra_R_Add_Exocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+8.8+9.4+9.7
Arrhenius(A=(1.3294e+07,'s^-1'), n=0.933333, Ea=(21.0943,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_SSS_D;doublebond_intra;radadd_intra_cs2H] for rate rule [R6_SSS_D;doublebond_intra_HDe_pri;radadd_intra_cs2H] Euclidian distance = 2.0 family: Intra_R_Add_Exocyclic""")
H298 (kcal/mol) = -26.32
S298 (cal/mol*K) = -16.01
G298 (kcal/mol) = -21.55
! Template reaction: Intra_R_Add_Exocyclic ! Flux pairs: S(988), S(1006); ! Estimated using template [R6_SSS_D;doublebond_intra;radadd_intra_cs2H] for rate rule [R6_SSS_D;doublebond_intra_HDe_pri;radadd_intra_cs2H] ! Euclidian distance = 2.0 ! family: Intra_R_Add_Exocyclic S(988)=S(1006) 1.329403e+07 0.933 5.042
7238. O2(9) + S(1006) ⇔ S(1053) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.4+7.4+7.5
Arrhenius(A=(3.19343e+07,'m^3/(mol*s)'), n=0.0113737, Ea=(2.96199,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/OneDeC;Y_rad] for rate rule [C_rad/H/OneDeC;O2_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -20.66
S298 (cal/mol*K) = -28.11
G298 (kcal/mol) = -12.29
! Template reaction: R_Recombination ! Flux pairs: S(1006), S(1053); O2(9), S(1053); ! Estimated using template [C_rad/H/OneDeC;Y_rad] for rate rule [C_rad/H/OneDeC;O2_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+S(1006)=S(1053) 3.193430e+13 0.011 0.708
7263. C7H10(144) + O(11) ⇔ C7H9(43) + OH(12) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+5.1+6.1+6.7
Arrhenius(A=(2.02402e-05,'m^3/(mol*s)'), n=3.5845, Ea=(17.7545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec;O_atom_triplet] + [C/H2/CdCd;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/CdCd;O_atom_triplet] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -26.76
S298 (cal/mol*K) = 1.39
G298 (kcal/mol) = -27.18
! Template reaction: H_Abstraction ! Flux pairs: O(11), OH(12); C7H10(144), C7H9(43); ! Estimated using average of templates [C_sec;O_atom_triplet] + [C/H2/CdCd;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/CdCd;O_atom_triplet] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H10(144)+O(11)=C7H9(43)+OH(12) 2.024022e+01 3.585 4.243
7273. C7H11(60) + O(11) ⇔ C7H10(1) + OH(12) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(7.24e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_1centerbirad;C/H2/Nd_Csrad] for rate rule [O_atom_triplet;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.41421356237 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -59.54
S298 (cal/mol*K) = -12.43
G298 (kcal/mol) = -55.83
! Template reaction: Disproportionation ! Flux pairs: O(11), OH(12); C7H11(60), C7H10(1); ! Estimated using template [Y_1centerbirad;C/H2/Nd_Csrad] for rate rule [O_atom_triplet;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.41421356237 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H11(60)+O(11)=C7H10(1)+OH(12) 7.240000e+12 0.000 0.000
7287. C7H9(43) + O(11) ⇔ C7H8(135) + OH(12) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(7.24e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_1centerbirad;C/H2/Nd_Csrad] for rate rule [O_atom_triplet;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.41421356237 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -54.70
S298 (cal/mol*K) = 7.27
G298 (kcal/mol) = -56.86
! Template reaction: Disproportionation ! Flux pairs: O(11), OH(12); C7H9(43), C7H8(135); ! Estimated using template [Y_1centerbirad;C/H2/Nd_Csrad] for rate rule [O_atom_triplet;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.41421356237 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(43)+O(11)=C7H8(135)+OH(12) 7.240000e+12 0.000 0.000
7301. S(213) + OH(12) ⇔ S(150) + H2O(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.1+6.1+6.1
Arrhenius(A=(1.1e+12,'cm^3/(mol*s)'), n=0, Ea=(-1.82841,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 206 used for O/H/NonDeO;O_pri_rad Exact match found for rate rule [O/H/NonDeO;O_pri_rad] Euclidian distance = 0 family: H_Abstraction Ea raised from -1.8 to -1.8 kJ/mol.""")
H298 (kcal/mol) = -30.60
S298 (cal/mol*K) = 1.42
G298 (kcal/mol) = -31.03
! Template reaction: H_Abstraction ! Flux pairs: OH(12), H2O(14); S(213), S(150); ! From training reaction 206 used for O/H/NonDeO;O_pri_rad ! Exact match found for rate rule [O/H/NonDeO;O_pri_rad] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -1.8 to -1.8 kJ/mol. S(213)+OH(12)=S(150)+H2O(14) 1.100000e+12 0.000 -0.437
7229. S(1050) ⇔ S(1006) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+9.1+10.5+11.4
Arrhenius(A=(0.502,'s^-1'), n=3.86, Ea=(41.6308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe] for rate rule [R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_H/CO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: intra_H_migration""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = -8.56
G298 (kcal/mol) = -7.55
! Template reaction: intra_H_migration ! Flux pairs: S(1050), S(1006); ! Estimated using template [R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe] for rate rule [R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_H/CO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: intra_H_migration S(1050)=S(1006) 5.020000e-01 3.860 9.950
9296. O2(9) + S(1050) ⇔ S(1177) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(7.54e+12,'cm^3/(mol*s)','+|-',1e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 112 used for O2_birad;C_rad/H/NonDeC Exact match found for rate rule [C_rad/H/NonDeC;O2_birad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -30.97
S298 (cal/mol*K) = -39.17
G298 (kcal/mol) = -19.30
! Template reaction: R_Recombination ! Flux pairs: S(1050), S(1177); O2(9), S(1177); ! From training reaction 112 used for O2_birad;C_rad/H/NonDeC ! Exact match found for rate rule [C_rad/H/NonDeC;O2_birad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+S(1050)=S(1177) 7.540000e+12 0.000 0.000
10930. O(11) + C5H8(433) ⇔ OH(12) + C5H7(229) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.3+3.9+4.8
Arrhenius(A=(0.00788,'cm^3/(mol*s)'), n=4.29278, Ea=(47.0729,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;O_atom_triplet] for rate rule [C/H3/Cd;O_atom_triplet] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -22.76
S298 (cal/mol*K) = 4.70
G298 (kcal/mol) = -24.16
! Template reaction: H_Abstraction ! Flux pairs: C5H8(433), C5H7(229); O(11), OH(12); ! Estimated using template [C/H3/OneDe;O_atom_triplet] for rate rule [C/H3/Cd;O_atom_triplet] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction O(11)+C5H8(433)=OH(12)+C5H7(229) 7.880000e-03 4.293 11.251
7340. O(11) + S(1095) ⇔ S(1006) + OH(12) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.8+6.4+6.7
Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(17.2799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 692 used for O/H/OneDeC;O_atom_triplet Exact match found for rate rule [O/H/OneDeC;O_atom_triplet] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -17.18
S298 (cal/mol*K) = 6.23
G298 (kcal/mol) = -19.03
! Template reaction: H_Abstraction ! Flux pairs: S(1095), S(1006); O(11), OH(12); ! From training reaction 692 used for O/H/OneDeC;O_atom_triplet ! Exact match found for rate rule [O/H/OneDeC;O_atom_triplet] ! Euclidian distance = 0 ! family: H_Abstraction O(11)+S(1095)=S(1006)+OH(12) 1.700000e+08 1.500 4.130
7398. OH(12) + S(1095) ⇔ S(1006) + H2O(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.1+6.5+6.7
Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-1.046,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 693 used for O/H/OneDeC;O_pri_rad Exact match found for rate rule [O/H/OneDeC;O_pri_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -33.22
S298 (cal/mol*K) = 1.99
G298 (kcal/mol) = -33.81
! Template reaction: H_Abstraction ! Flux pairs: S(1095), S(1006); OH(12), H2O(14); ! From training reaction 693 used for O/H/OneDeC;O_pri_rad ! Exact match found for rate rule [O/H/OneDeC;O_pri_rad] ! Euclidian distance = 0 ! family: H_Abstraction OH(12)+S(1095)=S(1006)+H2O(14) 1.200000e+06 2.000 -0.250
7409. S(1006) + HO2(17) ⇔ O2(9) + S(1095) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.5+1.5+3.2+4.2
Arrhenius(A=(5.12664e-11,'m^3/(mol*s)'), n=4.76, Ea=(47.9696,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;O_rad/Cd\H_Cd\H\Cs] for rate rule [Orad_O_H;O_rad/Cd\H_Cd\H\Cs] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -36.48
S298 (cal/mol*K) = -6.54
G298 (kcal/mol) = -34.54
! Template reaction: H_Abstraction ! Flux pairs: S(1006), S(1095); HO2(17), O2(9); ! Estimated using template [X_H;O_rad/Cd\H_Cd\H\Cs] for rate rule [Orad_O_H;O_rad/Cd\H_Cd\H\Cs] ! Euclidian distance = 2.0 ! family: H_Abstraction S(1006)+HO2(17)=O2(9)+S(1095) 5.126636e-05 4.760 11.465
7441. S(1006) + H2O2(18) ⇔ HO2(17) + S(1095) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.8+1.7+3.2+4.0
Arrhenius(A=(0.0699,'cm^3/(mol*s)','*|/',3), n=3.75, Ea=(45.5638,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""From training reaction 36 used for H2O2;O_rad/Cd\H_Cd\H\Cs Exact match found for rate rule [H2O2;O_rad/Cd\H_Cd\H\Cs] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = 2.05
S298 (cal/mol*K) = -1.69
G298 (kcal/mol) = 2.55
! Template reaction: H_Abstraction ! Flux pairs: S(1006), S(1095); H2O2(18), HO2(17); ! From training reaction 36 used for H2O2;O_rad/Cd\H_Cd\H\Cs ! Exact match found for rate rule [H2O2;O_rad/Cd\H_Cd\H\Cs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction S(1006)+H2O2(18)=HO2(17)+S(1095) 6.990000e-02 3.750 10.890
7500. C7H10(1) + S(1006) ⇔ C7H9(43) + S(1095) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.7+4.4+5.4
Arrhenius(A=(2.66507e-11,'m^3/(mol*s)'), n=5.14537, Ea=(40.6141,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cs_H;O_rad/Cd\H_Cd\H\Cs] + [C/H2/CdCs;O_sec_rad] for rate rule [C/H2/CdCs;O_rad/Cd\H_Cd\H\Cs] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -7.63
S298 (cal/mol*K) = 15.02
G298 (kcal/mol) = -12.10
! Template reaction: H_Abstraction ! Flux pairs: S(1006), S(1095); C7H10(1), C7H9(43); ! Estimated using average of templates [Cs_H;O_rad/Cd\H_Cd\H\Cs] + [C/H2/CdCs;O_sec_rad] for rate rule [C/H2/CdCs;O_rad/Cd\H_Cd\H\Cs] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(1)+S(1006)=C7H9(43)+S(1095) 2.665071e-05 5.145 9.707
7615. S(1006) + C7H9(43) ⇔ C7H8(135) + S(1095) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/OneDe;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -37.52
S298 (cal/mol*K) = 1.04
G298 (kcal/mol) = -37.83
! Template reaction: Disproportionation ! Flux pairs: C7H9(43), C7H8(135); S(1006), S(1095); ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/OneDe;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation S(1006)+C7H9(43)=C7H8(135)+S(1095) 9.640000e+13 0.000 0.000
7664. S(1006) + C7H11(60) ⇔ C7H10(1) + S(1095) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/OneDe;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -42.36
S298 (cal/mol*K) = -18.66
G298 (kcal/mol) = -36.80
! Template reaction: Disproportionation ! Flux pairs: C7H11(60), C7H10(1); S(1006), S(1095); ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/OneDe;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation S(1006)+C7H11(60)=C7H10(1)+S(1095) 9.640000e+13 0.000 0.000
8216. S(1006) + C7H10(144) ⇔ C7H9(43) + S(1095) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.5+1.9+3.7+4.9
Arrhenius(A=(1.504e-07,'cm^3/(mol*s)'), n=5.77, Ea=(50.3754,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Cs_H;O_rad/Cd\H_Cd\H\Cs] for rate rule [C/H2/CdCd;O_rad/Cd\H_Cd\H\Cs] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -9.59
S298 (cal/mol*K) = -4.84
G298 (kcal/mol) = -8.15
! Template reaction: H_Abstraction ! Flux pairs: S(1006), S(1095); C7H10(144), C7H9(43); ! Estimated using template [Cs_H;O_rad/Cd\H_Cd\H\Cs] for rate rule [C/H2/CdCd;O_rad/Cd\H_Cd\H\Cs] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction S(1006)+C7H10(144)=C7H9(43)+S(1095) 1.504000e-07 5.770 12.040
8432. S(150) + S(1095) ⇔ S(1006) + S(213) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O_sec;OOC] for rate rule [O/H/OneDeC;OOC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.61
S298 (cal/mol*K) = 0.57
G298 (kcal/mol) = -2.78
! Template reaction: H_Abstraction ! Flux pairs: S(1095), S(1006); S(150), S(213); ! Estimated using template [O_sec;OOC] for rate rule [O/H/OneDeC;OOC] ! Euclidian distance = 2.0 ! family: H_Abstraction S(150)+S(1095)=S(1006)+S(213) 9.200000e-02 3.960 6.630
8714. S(1006) + C5H8(433) ⇔ S(1095) + C5H7(229) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.3+2.0+3.9+5.1
Arrhenius(A=(2.256e-07,'cm^3/(mol*s)'), n=5.77, Ea=(50.3754,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd;O_rad/Cd\H_Cd\H\Cs] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -5.59
S298 (cal/mol*K) = -1.53
G298 (kcal/mol) = -5.13
! Template reaction: H_Abstraction ! Flux pairs: S(1006), S(1095); C5H8(433), C5H7(229); ! Estimated using an average for rate rule [C/H3/Cd;O_rad/Cd\H_Cd\H\Cs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction S(1006)+C5H8(433)=S(1095)+C5H7(229) 2.256000e-07 5.770 12.040
9571. S(1006) + S(148) ⇔ S(1095) + S(334) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.7+4.4+5.4
Arrhenius(A=(2.66507e-11,'m^3/(mol*s)'), n=5.14537, Ea=(40.6141,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cs_H;O_rad/Cd\H_Cd\H\Cs] + [C/H2/CdCs;O_sec_rad] for rate rule [C/H2/CdCs;O_rad/Cd\H_Cd\H\Cs] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -16.02
S298 (cal/mol*K) = -3.36
G298 (kcal/mol) = -15.02
! Template reaction: H_Abstraction ! Flux pairs: S(1006), S(1095); S(148), S(334); ! Estimated using average of templates [Cs_H;O_rad/Cd\H_Cd\H\Cs] + [C/H2/CdCs;O_sec_rad] for rate rule [C/H2/CdCs;O_rad/Cd\H_Cd\H\Cs] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction S(1006)+S(148)=S(1095)+S(334) 2.665071e-05 5.145 9.707
10938. H(10) + S(1006) ⇔ S(1095) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.5+7.5
Arrhenius(A=(7e+11,'cm^3/(mol*s)'), n=0.493, Ea=(-1.2301,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2500,'K'), comment="""From training reaction 25 used for H_rad;O_rad/OneDe Exact match found for rate rule [H_rad;O_rad/OneDe] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -85.58
S298 (cal/mol*K) = -28.18
G298 (kcal/mol) = -77.19
! Template reaction: R_Recombination ! Flux pairs: H(10), S(1095); S(1006), S(1095); ! From training reaction 25 used for H_rad;O_rad/OneDe ! Exact match found for rate rule [H_rad;O_rad/OneDe] ! Euclidian distance = 0 ! family: R_Recombination H(10)+S(1006)=S(1095) 7.000000e+11 0.493 -0.294
11120. S(1006) + C7H11(142) ⇔ C7H10(98) + S(1095) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/OneDe;C/H2/Nd_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -52.03
S298 (cal/mol*K) = -5.87
G298 (kcal/mol) = -50.28
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/OneDe;C/H2/Nd_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(1006)+C7H11(142)=C7H10(98)+S(1095) 4.820000e+13 0.000 0.000
9213. S(1050) ⇔ S(1156) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+7.8+8.5+8.9
Arrhenius(A=(487000,'s^-1'), n=1.17, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_SSS;multiplebond_intra;radadd_intra_csHCs] for rate rule [R6_SSS_CO;carbonyl_intra_H;radadd_intra_csHCs] Euclidian distance = 2.2360679775 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = 5.69
S298 (cal/mol*K) = -23.62
G298 (kcal/mol) = 12.73
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(1050), S(1156); ! Estimated using template [R6_SSS;multiplebond_intra;radadd_intra_csHCs] for rate rule [R6_SSS_CO;carbonyl_intra_H;radadd_intra_csHCs] ! Euclidian distance = 2.2360679775 ! family: Intra_R_Add_Endocyclic S(1050)=S(1156) 4.870000e+05 1.170 6.300
7225. H(10) + S(1046) ⇔ S(1006) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.4+6.8+7.0
Arrhenius(A=(89.419,'m^3/(mol*s)'), n=1.598, Ea=(7.0333,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CsCs_Cds-OneDeH;HJ] for rate rule [Cds-CsCs_Cds-COH;HJ] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -41.82
S298 (cal/mol*K) = -24.14
G298 (kcal/mol) = -34.63
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(1046), S(1006); H(10), S(1006); ! Estimated using template [Cds-CsCs_Cds-OneDeH;HJ] for rate rule [Cds-CsCs_Cds-COH;HJ] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond H(10)+S(1046)=S(1006) 8.941899e+07 1.598 1.681
7237. O2(9) + S(1006) ⇔ HO2(17) + S(1046) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+4.4+4.4+4.4
Arrhenius(A=(2.4088e+10,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1000,'K'), comment="""From training reaction 34 used for O2b;C/H/NdNd_Csrad Exact match found for rate rule [O2b;C/H/NdNd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -7.28
S298 (cal/mol*K) = 2.50
G298 (kcal/mol) = -8.02
! Template reaction: Disproportionation ! Flux pairs: S(1006), S(1046); O2(9), HO2(17); ! From training reaction 34 used for O2b;C/H/NdNd_Csrad ! Exact match found for rate rule [O2b;C/H/NdNd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(9)+S(1006)=HO2(17)+S(1046) 2.408800e+10 0.000 0.000
7254. S(1053) ⇔ HO2(17) + S(1046) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+6.3+8.5+9.6
Arrhenius(A=(1.00545e+13,'s^-1'), n=-0.00666667, Ea=(127.612,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2OO_NdNd] for rate rule [R2OO_NdNd_HDe] Euclidian distance = 1.0 family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = 13.39
S298 (cal/mol*K) = 30.61
G298 (kcal/mol) = 4.27
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: S(1053), S(1046); S(1053), HO2(17); ! Estimated using template [R2OO_NdNd] for rate rule [R2OO_NdNd_HDe] ! Euclidian distance = 1.0 ! family: HO2_Elimination_from_PeroxyRadical S(1053)=HO2(17)+S(1046) 1.005454e+13 -0.007 30.500
7345. S(1006) + OH(12) ⇔ H2O(14) + S(1046) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 44 used for O_pri_rad;C/H/NdNd_Csrad Exact match found for rate rule [O_pri_rad;C/H/NdNd_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -76.98
S298 (cal/mol*K) = -2.05
G298 (kcal/mol) = -76.37
! Template reaction: Disproportionation ! Flux pairs: S(1006), S(1046); OH(12), H2O(14); ! From training reaction 44 used for O_pri_rad;C/H/NdNd_Csrad ! Exact match found for rate rule [O_pri_rad;C/H/NdNd_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(1006)+OH(12)=H2O(14)+S(1046) 1.210000e+13 0.000 0.000
7416. S(1006) + HO2(17) ⇔ H2O2(18) + S(1046) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H/NdNd_Csrad] for rate rule [O_rad/NonDeO;C/H/NdNd_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -45.81
S298 (cal/mol*K) = -2.35
G298 (kcal/mol) = -45.11
! Template reaction: Disproportionation ! Flux pairs: S(1006), S(1046); HO2(17), H2O2(18); ! Estimated using template [O_rad;C/H/NdNd_Csrad] for rate rule [O_rad/NonDeO;C/H/NdNd_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation S(1006)+HO2(17)=H2O2(18)+S(1046) 1.210000e+13 0.000 0.000
7606. S(1006) + C7H9(43) ⇔ C7H10(144) + S(1046) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(2.56e+13,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;C/H/NdNd_Csrad] for rate rule [C_rad/H/TwoDe;C/H/NdNd_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -34.18
S298 (cal/mol*K) = 0.80
G298 (kcal/mol) = -34.41
! Template reaction: Disproportionation ! Flux pairs: S(1006), S(1046); C7H9(43), C7H10(144); ! Estimated using template [C_sec_rad;C/H/NdNd_Csrad] for rate rule [C_rad/H/TwoDe;C/H/NdNd_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation S(1006)+C7H9(43)=C7H10(144)+S(1046) 2.560000e+13 -0.350 0.000
7624. S(1006) + C7H9(43) ⇔ C7H10(1) + S(1046) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.7+6.6+6.6
Arrhenius(A=(5.12e+13,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;C/H/NdNd_Csrad] for rate rule [C_rad/H/OneDeC;C/H/NdNd_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -36.14
S298 (cal/mol*K) = -19.06
G298 (kcal/mol) = -30.45
! Template reaction: Disproportionation ! Flux pairs: S(1006), S(1046); C7H9(43), C7H10(1); ! Estimated using template [C_sec_rad;C/H/NdNd_Csrad] for rate rule [C_rad/H/OneDeC;C/H/NdNd_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(1006)+C7H9(43)=C7H10(1)+S(1046) 5.120000e+13 -0.350 0.000
8112. S(1006) + S(150) ⇔ S(213) + S(1046) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H/NdNd_Csrad] for rate rule [O_rad/NonDeO;C/H/NdNd_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -46.38
S298 (cal/mol*K) = -3.47
G298 (kcal/mol) = -45.34
! Template reaction: Disproportionation ! Flux pairs: S(1006), S(1046); S(150), S(213); ! Estimated using template [O_rad;C/H/NdNd_Csrad] for rate rule [O_rad/NonDeO;C/H/NdNd_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation S(1006)+S(150)=S(213)+S(1046) 1.210000e+13 0.000 0.000
8528. S(1006) + C5H7(229) ⇔ C5H8(433) + S(1046) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.2+6.2+6.2
Arrhenius(A=(1.566e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad Exact match found for rate rule [C_rad/H2/Cd;C/H/NdNd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -38.18
S298 (cal/mol*K) = -2.51
G298 (kcal/mol) = -37.43
! Template reaction: Disproportionation ! Flux pairs: S(1006), S(1046); C5H7(229), C5H8(433); ! From training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad ! Exact match found for rate rule [C_rad/H2/Cd;C/H/NdNd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(1006)+C5H7(229)=C5H8(433)+S(1046) 1.566000e+12 0.000 -0.130
9132. S(1006) + S(1006) ⇔ S(1095) + S(1046) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H/NdNd_Csrad] for rate rule [O_rad/OneDe;C/H/NdNd_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -43.76
S298 (cal/mol*K) = -4.04
G298 (kcal/mol) = -42.56
! Template reaction: Disproportionation ! Flux pairs: S(1006), S(1046); S(1006), S(1095); ! Estimated using template [O_rad;C/H/NdNd_Csrad] for rate rule [O_rad/OneDe;C/H/NdNd_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation S(1006)+S(1006)=S(1095)+S(1046) 1.210000e+13 0.000 0.000
11657. S(1006) + O(11) ⇔ OH(12) + S(1046) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.0+4.9+4.9
Arrhenius(A=(269267,'m^3/(mol*s)'), n=-0.16, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H/NdNd_Csrad] for rate rule [O_atom_triplet;C/H/NdNd_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -60.94
S298 (cal/mol*K) = 2.19
G298 (kcal/mol) = -61.59
! Template reaction: Disproportionation ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H/NdNd_Csrad] for rate rule [O_atom_triplet;C/H/NdNd_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation S(1006)+O(11)=OH(12)+S(1046) 2.692673e+11 -0.160 0.000
394. C7H9(128) ⇔ C7H9(43) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2+1.4+5.1+7.0
Arrhenius(A=(570153,'s^-1'), n=1.88833, Ea=(191.836,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R4H;C_rad_out_H/NonDeC;Cs_H_out_H/Cd] + [R4H_SDS;C_rad_out_single;Cs_H_out_H/Cd] + [R4H_SDS;C_rad_out_H/NonDeC;Cs_H_out_1H] for rate rule [R4H_SDS;C_rad_out_H/NonDeC;Cs_H_out_H/Cd] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: intra_H_migration""")
H298 (kcal/mol) = -9.60
S298 (cal/mol*K) = -0.24
G298 (kcal/mol) = -9.53
! Template reaction: intra_H_migration ! Flux pairs: C7H9(128), C7H9(43); ! Estimated using average of templates [R4H;C_rad_out_H/NonDeC;Cs_H_out_H/Cd] + [R4H_SDS;C_rad_out_single;Cs_H_out_H/Cd] + ! [R4H_SDS;C_rad_out_H/NonDeC;Cs_H_out_1H] for rate rule [R4H_SDS;C_rad_out_H/NonDeC;Cs_H_out_H/Cd] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: intra_H_migration C7H9(128)=C7H9(43) 5.701535e+05 1.888 45.850
1825. H(10) + C7H9(128) ⇔ C7H10(144) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.8+7.9+7.9
Arrhenius(A=(5.42928e+07,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 36 used for C_rad/H/CdCs;H_rad Exact match found for rate rule [C_rad/H/CdCs;H_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -85.60
S298 (cal/mol*K) = -23.58
G298 (kcal/mol) = -78.57
! Template reaction: R_Recombination ! Flux pairs: C7H9(128), C7H10(144); H(10), C7H10(144); ! From training reaction 36 used for C_rad/H/CdCs;H_rad ! Exact match found for rate rule [C_rad/H/CdCs;H_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination H(10)+C7H9(128)=C7H10(144) 5.429276e+13 0.108 1.378
1855. C7H10(144) + HO2(17) ⇔ C7H9(128) + H2O2(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.4+4.8+5.6
Arrhenius(A=(5.48764e-09,'m^3/(mol*s)'), n=4.4515, Ea=(31.7482,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.03
S298 (cal/mol*K) = -2.91
G298 (kcal/mol) = -1.17
! Template reaction: H_Abstraction ! Flux pairs: HO2(17), H2O2(18); C7H10(144), C7H9(128); ! Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(144)+HO2(17)=C7H9(128)+H2O2(18) 5.487644e-03 4.451 7.588
1870. C7H11(60) + C7H9(128) ⇔ C7H10(1) + C7H10(144) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.8
Arrhenius(A=(6.104e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 8.0 family: Disproportionation""")
H298 (kcal/mol) = -42.37
S298 (cal/mol*K) = -14.06
G298 (kcal/mol) = -38.18
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 8.0 ! family: Disproportionation C7H11(60)+C7H9(128)=C7H10(1)+C7H10(144) 6.104000e+12 0.000 -0.550
1879. C7H9(128) + HO2(17) ⇔ O2(9) + C7H10(144) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.1+0.8+3.1+4.4
Arrhenius(A=(1.13791e-07,'m^3/(mol*s)'), n=4.12615, Ea=(88.7725,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;C_rad/H/CdCs] for rate rule [Orad_O_H;C_rad/H/CdCs] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -36.50
S298 (cal/mol*K) = -1.94
G298 (kcal/mol) = -35.92
! Template reaction: H_Abstraction ! Flux pairs: HO2(17), O2(9); C7H9(128), C7H10(144); ! Estimated using template [X_H;C_rad/H/CdCs] for rate rule [Orad_O_H;C_rad/H/CdCs] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H9(128)+HO2(17)=O2(9)+C7H10(144) 1.137908e-01 4.126 21.217
1910. C7H10(144) + C7H9(128) ⇔ C7H9(43) + C7H10(144) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.2+4.5+5.2
Arrhenius(A=(0.003924,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 1132 used for C/H2/CdCd;C_rad/H/CdCs Exact match found for rate rule [C/H2/CdCd;C_rad/H/CdCs] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -9.60
S298 (cal/mol*K) = -0.24
G298 (kcal/mol) = -9.53
! Template reaction: H_Abstraction ! Flux pairs: C7H10(144), C7H9(43); C7H9(128), C7H10(144); ! From training reaction 1132 used for C/H2/CdCd;C_rad/H/CdCs ! Exact match found for rate rule [C/H2/CdCd;C_rad/H/CdCs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(144)+C7H9(128)=C7H9(43)+C7H10(144) 3.924000e-03 4.340 6.300
1917. C7H10(1) + C7H9(128) ⇔ C7H9(43) + C7H10(144) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+2.7+4.3+5.3
Arrhenius(A=(0.01832,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] Euclidian distance = 0 Multiplied by reaction path degeneracy 8.0 family: H_Abstraction""")
H298 (kcal/mol) = -7.64
S298 (cal/mol*K) = 19.62
G298 (kcal/mol) = -13.49
! Template reaction: H_Abstraction ! Flux pairs: C7H10(1), C7H9(43); C7H9(128), C7H10(144); ! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 8.0 ! family: H_Abstraction C7H10(1)+C7H9(128)=C7H9(43)+C7H10(144) 1.832000e-02 4.340 11.700
1990. C7H11(142) + C7H9(128) ⇔ C7H10(144) + C7H10(98) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.5
Arrhenius(A=(3.052e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -52.04
S298 (cal/mol*K) = -1.27
G298 (kcal/mol) = -51.66
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H11(142)+C7H9(128)=C7H10(144)+C7H10(98) 3.052000e+12 0.000 -0.550
2032. C7H10(144) + S(150) ⇔ S(213) + C7H9(128) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.7+5.0+5.8
Arrhenius(A=(0.02964,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;OOC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.60
S298 (cal/mol*K) = -4.03
G298 (kcal/mol) = -1.40
! Template reaction: H_Abstraction ! Flux pairs: S(150), S(213); C7H10(144), C7H9(128); ! Estimated using an average for rate rule [C/H2/CdCs;OOC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(144)+S(150)=S(213)+C7H9(128) 2.964000e-02 4.313 8.016
2659. C7H9(128) + OH(12) ⇔ C7H8(135) + H2O(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;Cpri_Rrad] for rate rule [O_pri_rad;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -80.34
S298 (cal/mol*K) = 2.79
G298 (kcal/mol) = -81.17
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;Cpri_Rrad] for rate rule [O_pri_rad;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(128)+OH(12)=C7H8(135)+H2O(14) 9.640000e+13 0.000 0.000
2678. O2(9) + C7H9(128) ⇔ C7H8(135) + HO2(17) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+4.9+4.9+4.9
Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O2b;C/H2/De_Csrad] for rate rule [O2b;C/H2/De_Csrad/H/Cd] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 8.0 family: Disproportionation""")
H298 (kcal/mol) = -10.64
S298 (cal/mol*K) = 7.34
G298 (kcal/mol) = -12.82
! Template reaction: Disproportionation ! Estimated using template [O2b;C/H2/De_Csrad] for rate rule [O2b;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 8.0 ! family: Disproportionation O2(9)+C7H9(128)=C7H8(135)+HO2(17) 8.000000e+10 0.000 0.000
2725. C7H9(128) + HO2(17) ⇔ C7H8(135) + H2O2(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.60555127546 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -49.17
S298 (cal/mol*K) = 2.49
G298 (kcal/mol) = -49.91
! Template reaction: Disproportionation ! Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.60555127546 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(128)+HO2(17)=C7H8(135)+H2O2(18) 9.640000e+13 0.000 0.000
2739. C7H9(43) + C7H9(128) ⇔ C7H10(1) + C7H8(135) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.8
Arrhenius(A=(6.104e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 8.0 family: Disproportionation""")
H298 (kcal/mol) = -39.49
S298 (cal/mol*K) = -14.22
G298 (kcal/mol) = -35.26
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 8.0 ! family: Disproportionation C7H9(43)+C7H9(128)=C7H10(1)+C7H8(135) 6.104000e+12 0.000 -0.550
3429. C7H9(43) + C7H9(128) ⇔ C7H10(144) + C7H8(135) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.8
Arrhenius(A=(6.104e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 8.0 family: Disproportionation""")
H298 (kcal/mol) = -37.53
S298 (cal/mol*K) = 5.64
G298 (kcal/mol) = -39.21
! Template reaction: Disproportionation ! Flux pairs: C7H9(128), C7H8(135); C7H9(43), C7H10(144); ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 8.0 ! family: Disproportionation C7H9(43)+C7H9(128)=C7H10(144)+C7H8(135) 6.104000e+12 0.000 -0.550 DUPLICATE
3431. C7H9(128) + C7H9(128) ⇔ C7H10(144) + C7H8(135) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.8
Arrhenius(A=(6.104e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 8.0 family: Disproportionation""")
H298 (kcal/mol) = -47.13
S298 (cal/mol*K) = 5.40
G298 (kcal/mol) = -48.74
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 8.0 ! family: Disproportionation C7H9(128)+C7H9(128)=C7H10(144)+C7H8(135) 6.104000e+12 0.000 -0.550
3433. C7H9(43) + C7H9(128) ⇔ C7H10(144) + C7H8(135) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.8+6.8+6.9
Arrhenius(A=(7.76e+12,'cm^3/(mol*s)'), n=0, Ea=(1.50624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/TwoDe;Cpri_Rrad] for rate rule [C_rad/H/TwoDe;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -37.53
S298 (cal/mol*K) = 5.64
G298 (kcal/mol) = -39.21
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/TwoDe;Cpri_Rrad] for rate rule [C_rad/H/TwoDe;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(43)+C7H9(128)=C7H10(144)+C7H8(135) 7.760000e+12 0.000 0.360 DUPLICATE
3498. C7H9(128) + C5H8(433) ⇔ C7H10(144) + C5H7(229) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.8+1.6+3.4+4.5
Arrhenius(A=(0.005382,'cm^3/(mol*s)'), n=4.34, Ea=(59.8312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd;C_rad/H/CdCs] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: H_Abstraction""")
H298 (kcal/mol) = -5.60
S298 (cal/mol*K) = 3.07
G298 (kcal/mol) = -6.51
! Template reaction: H_Abstraction ! Flux pairs: C5H8(433), C5H7(229); C7H9(128), C7H10(144); ! Estimated using an average for rate rule [C/H3/Cd;C_rad/H/CdCs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: H_Abstraction C7H9(128)+C5H8(433)=C7H10(144)+C5H7(229) 5.382000e-03 4.340 14.300
3557. S(150) + C7H9(128) ⇔ S(213) + C7H8(135) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.60555127546 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -49.73
S298 (cal/mol*K) = 1.37
G298 (kcal/mol) = -50.14
! Template reaction: Disproportionation ! Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.60555127546 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation S(150)+C7H9(128)=S(213)+C7H8(135) 9.640000e+13 0.000 0.000
3956. C7H9(128) + S(334) ⇔ C7H8(135) + S(148) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.5
Arrhenius(A=(3.052e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -31.10
S298 (cal/mol*K) = 4.16
G298 (kcal/mol) = -32.34
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(128)+S(334)=C7H8(135)+S(148) 3.052000e+12 0.000 -0.550
5111. C7H9(128) + C5H7(229) ⇔ C7H8(135) + C5H8(433) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.16e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cd;Cpri_Rrad] for rate rule [C_rad/H2/Cd;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 8.0 family: Disproportionation""")
H298 (kcal/mol) = -41.53
S298 (cal/mol*K) = 2.33
G298 (kcal/mol) = -42.23
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/Cd;Cpri_Rrad] for rate rule [C_rad/H2/Cd;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 8.0 ! family: Disproportionation C7H9(128)+C5H7(229)=C7H8(135)+C5H8(433) 1.160000e+13 0.000 -0.130
7262. C7H10(144) + O(11) ⇔ C7H9(128) + OH(12) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+5.1+6.0+6.6
Arrhenius(A=(5.5448e-06,'m^3/(mol*s)'), n=3.69217, Ea=(14.3081,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/CdCs;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/CdCs;O_atom_triplet] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -17.16
S298 (cal/mol*K) = 1.63
G298 (kcal/mol) = -17.65
! Template reaction: H_Abstraction ! Flux pairs: O(11), OH(12); C7H10(144), C7H9(128); ! Estimated using template [C/H2/CdCs;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/CdCs;O_atom_triplet] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(144)+O(11)=C7H9(128)+OH(12) 5.544804e+00 3.692 3.420
7284. C7H10(144) + OH(12) ⇔ C7H9(128) + H2O(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.6+7.9
Arrhenius(A=(134,'cm^3/(mol*s)'), n=3.475, Ea=(-11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;O_pri_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -33.20
S298 (cal/mol*K) = -2.61
G298 (kcal/mol) = -32.43
! Template reaction: H_Abstraction ! Flux pairs: OH(12), H2O(14); C7H10(144), C7H9(128); ! Estimated using an average for rate rule [C/H2/CdCs;O_pri_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(144)+OH(12)=C7H9(128)+H2O(14) 1.340000e+02 3.475 -2.800
7289. C7H9(128) + O(11) ⇔ C7H8(135) + OH(12) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+4.6+4.6+4.6
Arrhenius(A=(40000,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [O_atom_triplet;C/H2/De_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -64.30
S298 (cal/mol*K) = 7.03
G298 (kcal/mol) = -66.39
! Template reaction: Disproportionation ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [O_atom_triplet;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(128)+O(11)=C7H8(135)+OH(12) 4.000000e+10 0.000 0.000
8215. C7H9(128) + S(1095) ⇔ S(1006) + C7H10(144) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.3+4.4+5.2
Arrhenius(A=(1.5712e-16,'m^3/(mol*s)'), n=6.375, Ea=(0.349948,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec;C_rad/H/OneDeC] for rate rule [O/H/OneDeC;C_rad/H/CdCs] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction Ea raised from -1.9 to 0.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = -0.01
S298 (cal/mol*K) = 4.60
G298 (kcal/mol) = -1.38
! Template reaction: H_Abstraction ! Flux pairs: S(1095), S(1006); C7H9(128), C7H10(144); ! Estimated using template [O_sec;C_rad/H/OneDeC] for rate rule [O/H/OneDeC;C_rad/H/CdCs] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction ! Ea raised from -1.9 to 0.3 kJ/mol to match endothermicity of reaction. C7H9(128)+S(1095)=S(1006)+C7H10(144) 1.571203e-10 6.375 0.084
11189. S(1006) + C7H9(128) ⇔ C7H8(135) + S(1095) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/OneDe;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.60555127546 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -47.12
S298 (cal/mol*K) = 0.80
G298 (kcal/mol) = -47.36
! Template reaction: Disproportionation ! Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/OneDe;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.60555127546 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation S(1006)+C7H9(128)=C7H8(135)+S(1095) 9.640000e+13 0.000 0.000
11869. S(1006) + C7H9(128) ⇔ C7H10(144) + S(1046) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.7+6.6+6.6
Arrhenius(A=(5.12e+13,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;C/H/NdNd_Csrad] for rate rule [C_rad/H/OneDeC;C/H/NdNd_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -43.78
S298 (cal/mol*K) = 0.56
G298 (kcal/mol) = -43.94
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;C/H/NdNd_Csrad] for rate rule [C_rad/H/OneDeC;C/H/NdNd_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(1006)+C7H9(128)=C7H10(144)+S(1046) 5.120000e+13 -0.350 0.000
12304. H(10) + C7H8(135) ⇔ C7H9(128) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.5+7.1+7.4
Arrhenius(A=(9.22566,'m^3/(mol*s)'), n=2.04274, Ea=(10.5229,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 101 used for Cds-CdH_Cds-CdH;HJ Exact match found for rate rule [Cds-CdH_Cds-CdH;HJ] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -38.46
S298 (cal/mol*K) = -28.98
G298 (kcal/mol) = -29.83
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C7H8(135), C7H9(128); H(10), C7H9(128); ! From training reaction 101 used for Cds-CdH_Cds-CdH;HJ ! Exact match found for rate rule [Cds-CdH_Cds-CdH;HJ] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond H(10)+C7H8(135)=C7H9(128) 9.225663e+06 2.043 2.515
2687. S(438) ⇔ C7H8(135) + HO2(17) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.7+5.7+8.3+9.5
Arrhenius(A=(1.91635e+11,'s^-1'), n=0.573333, Ea=(139.369,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2OO] for rate rule [R2OO_HDe_HDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = 9.70
S298 (cal/mol*K) = 35.46
G298 (kcal/mol) = -0.86
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: S(438), HO2(17); S(438), C7H8(135); ! Estimated using template [R2OO] for rate rule [R2OO_HDe_HDe] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: HO2_Elimination_from_PeroxyRadical S(438)=C7H8(135)+HO2(17) 1.916348e+11 0.573 33.310
12363. O2(9) + C7H9(128) ⇔ S(438) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+8.1+8.2+8.2
Arrhenius(A=(1.08586e+08,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C_rad/H/CdCs;Y_rad] for rate rule [C_rad/H/CdCs;O2_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: R_Recombination""")
H298 (kcal/mol) = -20.34
S298 (cal/mol*K) = -28.12
G298 (kcal/mol) = -11.96
! Template reaction: R_Recombination ! Flux pairs: C7H9(128), S(438); O2(9), S(438); ! Estimated using template [C_rad/H/CdCs;Y_rad] for rate rule [C_rad/H/CdCs;O2_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: R_Recombination O2(9)+C7H9(128)=S(438) 1.085855e+14 0.108 1.378
12856. H(10) + S(334) ⇔ S(438) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.5+7.6+7.6
Arrhenius(A=(2.71464e+07,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 36 used for C_rad/H/CdCs;H_rad Exact match found for rate rule [C_rad/H/CdCs;H_rad] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -68.42
S298 (cal/mol*K) = -25.10
G298 (kcal/mol) = -60.95
! Template reaction: R_Recombination ! Flux pairs: S(334), S(438); H(10), S(438); ! From training reaction 36 used for C_rad/H/CdCs;H_rad ! Exact match found for rate rule [C_rad/H/CdCs;H_rad] ! Euclidian distance = 0 ! family: R_Recombination H(10)+S(334)=S(438) 2.714638e+13 0.108 1.378
7039. C7H9(986) + C7H9(128) ⇔ C7H10(144) + C7H8(373) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.5
Arrhenius(A=(3.052e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -45.84
S298 (cal/mol*K) = 2.76
G298 (kcal/mol) = -46.67
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(986)+C7H9(128)=C7H10(144)+C7H8(373) 3.052000e+12 0.000 -0.550
7043. C7H9(43) + C7H9(986) ⇔ C7H10(144) + C7H8(373) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.4+5.6+5.8
Arrhenius(A=(319.424,'m^3/(mol*s)'), n=1, Ea=(1.94556,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;C/H2/Nd_Csrad] + [C_rad/H/TwoDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/TwoDe;C/H2/Nd_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -36.24
S298 (cal/mol*K) = 3.00
G298 (kcal/mol) = -37.14
! Template reaction: Disproportionation ! Estimated using average of templates [C_sec_rad;C/H2/Nd_Csrad] + [C_rad/H/TwoDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/TwoDe;C/H2/Nd_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H9(43)+C7H9(986)=C7H10(144)+C7H8(373) 3.194241e+08 1.000 0.465
7134. C7H9(986) + S(150) ⇔ S(213) + C7H8(373) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -48.44
S298 (cal/mol*K) = -1.27
G298 (kcal/mol) = -48.07
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H9(986)+S(150)=S(213)+C7H8(373) 4.820000e+13 0.000 0.000
9237. C7H9(986) + OH(12) ⇔ H2O(14) + C7H8(373) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 33 used for O_pri_rad;C/H2/Nd_Csrad Exact match found for rate rule [O_pri_rad;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -79.05
S298 (cal/mol*K) = 0.15
G298 (kcal/mol) = -79.09
! Template reaction: Disproportionation ! From training reaction 33 used for O_pri_rad;C/H2/Nd_Csrad ! Exact match found for rate rule [O_pri_rad;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H9(986)+OH(12)=H2O(14)+C7H8(373) 4.820000e+13 0.000 0.000
12316. C7H9(128) ⇔ C7H9(986) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+9.6+11.7+12.8
Arrhenius(A=(1.08454e+19,'s^-1'), n=-0.859165, Ea=(130.857,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn0c7_gamma_short;doublebond_intra_pri;radadd_intra_cs] for rate rule [Rn0c7_gamma_short;doublebond_intra_pri_HNd_Cs;radadd_intra_csHCd] Euclidian distance = 2.82842712475 Multiplied by reaction path degeneracy 2.0 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = 20.50
S298 (cal/mol*K) = 7.78
G298 (kcal/mol) = 18.19
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: C7H9(128), C7H9(986); ! Estimated using template [Rn0c7_gamma_short;doublebond_intra_pri;radadd_intra_cs] for rate rule ! [Rn0c7_gamma_short;doublebond_intra_pri_HNd_Cs;radadd_intra_csHCd] ! Euclidian distance = 2.82842712475 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_R_Add_Endocyclic C7H9(128)=C7H9(986) 1.084540e+19 -0.859 31.276
12327. C7H9(986) + HO2(17) ⇔ H2O2(18) + C7H8(373) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -47.88
S298 (cal/mol*K) = -0.15
G298 (kcal/mol) = -47.83
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H9(986)+HO2(17)=H2O2(18)+C7H8(373) 4.820000e+13 0.000 0.000
12870. H(10) + C7H8(373) ⇔ C7H9(986) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.8+7.2+7.4
Arrhenius(A=(1.46e+08,'cm^3/(mol*s)'), n=1.64, Ea=(5.73208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2555 used for Cds-CsH_Cds-CsH;HJ Exact match found for rate rule [Cds-CsH_Cds-CsH;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -39.75
S298 (cal/mol*K) = -26.34
G298 (kcal/mol) = -31.90
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C7H8(373), C7H9(986); H(10), C7H9(986); ! From training reaction 2555 used for Cds-CsH_Cds-CsH;HJ ! Exact match found for rate rule [Cds-CsH_Cds-CsH;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond H(10)+C7H8(373)=C7H9(986) 1.460000e+08 1.640 1.370
12892. HO2(17) + S(334) ⇔ O2(9) + S(438) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.4+0.5+2.8+4.1
Arrhenius(A=(5.68954e-08,'m^3/(mol*s)'), n=4.12615, Ea=(88.7725,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;C_rad/H/CdCs] for rate rule [Orad_O_H;C_rad/H/CdCs] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -19.32
S298 (cal/mol*K) = -3.46
G298 (kcal/mol) = -18.29
! Template reaction: H_Abstraction ! Flux pairs: HO2(17), O2(9); S(334), S(438); ! Estimated using template [X_H;C_rad/H/CdCs] for rate rule [Orad_O_H;C_rad/H/CdCs] ! Euclidian distance = 2.0 ! family: H_Abstraction HO2(17)+S(334)=O2(9)+S(438) 5.689542e-02 4.126 21.217
12317. C7H9(128) ⇔ C7H9(1303) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+9.2+10.5+11.2
Arrhenius(A=(4.2e+12,'s^-1'), n=0.14, Ea=(73.8271,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn0c7_beta_long_SS_D;doublebond_intra_pri_HNd_Cs;radadd_intra] for rate rule [Rn0c7_beta_long_SS_D;doublebond_intra_pri_HNd_Cs;radadd_intra_csHCs] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = 17.65
S298 (cal/mol*K) = 7.63
G298 (kcal/mol) = 15.37
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: C7H9(128), C7H9(1303); ! Estimated using template [Rn0c7_beta_long_SS_D;doublebond_intra_pri_HNd_Cs;radadd_intra] for rate rule ! [Rn0c7_beta_long_SS_D;doublebond_intra_pri_HNd_Cs;radadd_intra_csHCs] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_R_Add_Endocyclic C7H9(128)=C7H9(1303) 4.200000e+12 0.140 17.645
12887. C7H9(986) ⇔ C7H9(1303) 1,2_shiftC
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.2+4.4+7.3+8.8
Arrhenius(A=(6.55606e+10,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-CsH;C] Euclidian distance = 1.0 family: 1,2_shiftC""")
H298 (kcal/mol) = -2.86
S298 (cal/mol*K) = -0.15
G298 (kcal/mol) = -2.81
! Template reaction: 1,2_shiftC ! Flux pairs: C7H9(986), C7H9(1303); ! Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-CsH;C] ! Euclidian distance = 1.0 ! family: 1,2_shiftC C7H9(986)=C7H9(1303) 6.556057e+10 0.640 38.225
12319. C7H9(1304) ⇔ C7H9(128) 1,2_shiftC
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.9+4.7+7.6+9.1
Arrhenius(A=(1.31121e+11,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-HH;C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,2_shiftC""")
H298 (kcal/mol) = -9.94
S298 (cal/mol*K) = -13.98
G298 (kcal/mol) = -5.77
! Template reaction: 1,2_shiftC ! Flux pairs: C7H9(1304), C7H9(128); ! Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-HH;C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_shiftC C7H9(1304)=C7H9(128) 1.311211e+11 0.640 38.225
12916. C7H9(1304) ⇔ C7H9(1303) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.4+10.3+11.0+11.3
Arrhenius(A=(3.53542e+11,'s^-1'), n=0.21, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R7_cyclic;doublebond_intra_pri;radadd_intra_cs2H] + [Rn1c6_alpha_long;doublebond_intra_pri;radadd_intra_cs] for rate rule [Rn1c6_alpha_long;doublebond_intra_pri;radadd_intra_cs2H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = 7.71
S298 (cal/mol*K) = -6.36
G298 (kcal/mol) = 9.60
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: C7H9(1304), C7H9(1303); ! Estimated using average of templates [R7_cyclic;doublebond_intra_pri;radadd_intra_cs2H] + [Rn1c6_alpha_long;doublebond_intra_pri;radadd_intra_cs] for ! rate rule [Rn1c6_alpha_long;doublebond_intra_pri;radadd_intra_cs2H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_R_Add_Endocyclic C7H9(1304)=C7H9(1303) 3.535421e+11 0.210 8.600
12932. C2H2(5) + C5H7(229) ⇔ C7H9(1304) Diels_alder_addition
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.6-3.5-0.9+0.5
Arrhenius(A=(4.88e-07,'m^3/(mol*s)'), n=2.98, Ea=(117.57,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [diene_out;diene_in_2H;yne] for rate rule [diene_out;diene_in_2H;yne_unsub_unsub] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Diels_alder_addition""")
H298 (kcal/mol) = -32.36
S298 (cal/mol*K) = -37.46
G298 (kcal/mol) = -21.20
! Template reaction: Diels_alder_addition ! Flux pairs: C2H2(5), C7H9(1304); C5H7(229), C7H9(1304); ! Estimated using template [diene_out;diene_in_2H;yne] for rate rule [diene_out;diene_in_2H;yne_unsub_unsub] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Diels_alder_addition C2H2(5)+C5H7(229)=C7H9(1304) 4.880000e-01 2.980 28.100
13045. C7H11(142) + S(334) ⇔ S(438) + C7H10(98) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.3+6.2
Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -34.87
S298 (cal/mol*K) = -2.79
G298 (kcal/mol) = -34.04
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H11(142)+S(334)=S(438)+C7H10(98) 1.526000e+12 0.000 -0.550
12970. O2(9) + C7H9(1304) ⇔ S(1364) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.0+5.9+5.9
Arrhenius(A=(3.31799e+09,'m^3/(mol*s)'), n=-1.05294, Ea=(7.23436,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for O2_birad;C_rad/H2/Cs Exact match found for rate rule [C_rad/H2/Cs;O2_birad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -32.60
S298 (cal/mol*K) = -35.35
G298 (kcal/mol) = -22.06
! Template reaction: R_Recombination ! Flux pairs: C7H9(1304), S(1364); O2(9), S(1364); ! From training reaction 1 used for O2_birad;C_rad/H2/Cs ! Exact match found for rate rule [C_rad/H2/Cs;O2_birad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+C7H9(1304)=S(1364) 3.317987e+15 -1.053 1.729
13329. C2H2(5) + S(458) ⇔ S(1364) Diels_alder_addition
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.9-3.8-1.2+0.2
Arrhenius(A=(2.44e-07,'m^3/(mol*s)'), n=2.98, Ea=(117.57,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [diene_out;diene_in_2H;yne] for rate rule [diene_out;diene_in_2H;yne_unsub_unsub] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Diels_alder_addition""")
H298 (kcal/mol) = -54.90
S298 (cal/mol*K) = -42.72
G298 (kcal/mol) = -42.17
! Template reaction: Diels_alder_addition ! Flux pairs: C2H2(5), S(1364); S(458), S(1364); ! Estimated using template [diene_out;diene_in_2H;yne] for rate rule [diene_out;diene_in_2H;yne_unsub_unsub] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Diels_alder_addition C2H2(5)+S(458)=S(1364) 2.440000e-01 2.980 28.100
13327. S(1364) ⇔ S(1379) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+9.1+10.1+10.5
Arrhenius(A=(3.99665e+10,'s^-1'), n=0.37247, Ea=(49.4918,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6plus;doublebond_intra_pri;radadd_intra] for rate rule [Rn3c6_alpha_long;doublebond_intra_pri;radadd_intra_O] Euclidian distance = 3.16227766017 Multiplied by reaction path degeneracy 2.0 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = 8.24
S298 (cal/mol*K) = -11.86
G298 (kcal/mol) = 11.78
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(1364), S(1379); ! Estimated using template [R6plus;doublebond_intra_pri;radadd_intra] for rate rule [Rn3c6_alpha_long;doublebond_intra_pri;radadd_intra_O] ! Euclidian distance = 3.16227766017 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_R_Add_Endocyclic S(1364)=S(1379) 3.996647e+10 0.372 11.829
12864. S(438) ⇔ S(1315) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+9.0+9.8+10.2
Arrhenius(A=(3.95208e+10,'s^-1'), n=0.228823, Ea=(43.0818,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6plus;doublebond_intra_pri_HNd_Cs;radadd_intra] for rate rule [Rn2c7_beta_long;doublebond_intra_pri_HNd_Cs;radadd_intra_O] Euclidian distance = 3.16227766017 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = -11.37
S298 (cal/mol*K) = -50.66
G298 (kcal/mol) = 3.73
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(438), S(1315); ! Estimated using template [R6plus;doublebond_intra_pri_HNd_Cs;radadd_intra] for rate rule [Rn2c7_beta_long;doublebond_intra_pri_HNd_Cs;radadd_intra_O] ! Euclidian distance = 3.16227766017 ! family: Intra_R_Add_Endocyclic S(438)=S(1315) 3.952076e+10 0.229 10.297
13828. S(438) + HO2(17) ⇔ H2O2(18) + S(334) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.1+4.5+5.3
Arrhenius(A=(2.74382e-09,'m^3/(mol*s)'), n=4.4515, Ea=(31.7482,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -19.21
S298 (cal/mol*K) = -1.39
G298 (kcal/mol) = -18.79
! Template reaction: H_Abstraction ! Flux pairs: HO2(17), H2O2(18); S(438), S(334); ! Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction S(438)+HO2(17)=H2O2(18)+S(334) 2.743822e-03 4.451 7.588
13874. C7H11(60) + S(334) ⇔ C7H10(1) + S(438) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.5
Arrhenius(A=(3.052e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -25.20
S298 (cal/mol*K) = -15.58
G298 (kcal/mol) = -20.56
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H11(60)+S(334)=C7H10(1)+S(438) 3.052000e+12 0.000 -0.550
14130. C7H9(43) + S(334) ⇔ C7H8(135) + S(438) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.5
Arrhenius(A=(3.052e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -20.36
S298 (cal/mol*K) = 4.12
G298 (kcal/mol) = -21.59
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(43)+S(334)=C7H8(135)+S(438) 3.052000e+12 0.000 -0.550
14144. C7H9(128) + S(334) ⇔ C7H8(135) + S(438) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.5
Arrhenius(A=(3.052e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -29.96
S298 (cal/mol*K) = 3.88
G298 (kcal/mol) = -31.12
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(128)+S(334)=C7H8(135)+S(438) 3.052000e+12 0.000 -0.550
14615. S(1006) + S(334) ⇔ S(438) + S(1046) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(2.56e+13,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;C/H/NdNd_Csrad] for rate rule [C_rad/H/OneDeC;C/H/NdNd_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -26.60
S298 (cal/mol*K) = -0.96
G298 (kcal/mol) = -26.32
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;C/H/NdNd_Csrad] for rate rule [C_rad/H/OneDeC;C/H/NdNd_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation S(1006)+S(334)=S(438)+S(1046) 2.560000e+13 -0.350 0.000
13360. OH(12) + S(1405) ⇔ H2O(14) + S(1364) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.1+6.1+6.1
Arrhenius(A=(1.1e+12,'cm^3/(mol*s)'), n=0, Ea=(-1.82841,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/NonDeO;O_pri_rad] for rate rule [ROOH_pri;O_pri_rad] Euclidian distance = 1.0 family: H_Abstraction Ea raised from -1.8 to -1.8 kJ/mol.""")
H298 (kcal/mol) = -30.60
S298 (cal/mol*K) = 1.42
G298 (kcal/mol) = -31.03
! Template reaction: H_Abstraction ! Flux pairs: S(1405), S(1364); OH(12), H2O(14); ! Estimated using template [O/H/NonDeO;O_pri_rad] for rate rule [ROOH_pri;O_pri_rad] ! Euclidian distance = 1.0 ! family: H_Abstraction ! Ea raised from -1.8 to -1.8 kJ/mol. OH(12)+S(1405)=H2O(14)+S(1364) 1.100000e+12 0.000 -0.437
13367. HO2(17) + S(1364) ⇔ O2(9) + S(1405) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.5+5.4+5.3
Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(-8.1588,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 244 used for Orad_O_H;OOC Exact match found for rate rule [Orad_O_H;OOC] Euclidian distance = 0 family: H_Abstraction Ea raised from -8.2 to -8.2 kJ/mol.""")
H298 (kcal/mol) = -39.10
S298 (cal/mol*K) = -5.97
G298 (kcal/mol) = -37.32
! Template reaction: H_Abstraction ! Flux pairs: S(1364), S(1405); HO2(17), O2(9); ! From training reaction 244 used for Orad_O_H;OOC ! Exact match found for rate rule [Orad_O_H;OOC] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -8.2 to -8.2 kJ/mol. HO2(17)+S(1364)=O2(9)+S(1405) 1.200000e+11 0.000 -1.950
13378. H2O2(18) + S(1364) ⇔ HO2(17) + S(1405) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.7+4.9+5.6
Arrhenius(A=(0.184,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""From training reaction 37 used for H2O2;OOC Exact match found for rate rule [H2O2;OOC] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -0.57
S298 (cal/mol*K) = -1.12
G298 (kcal/mol) = -0.23
! Template reaction: H_Abstraction ! Flux pairs: S(1364), S(1405); H2O2(18), HO2(17); ! From training reaction 37 used for H2O2;OOC ! Exact match found for rate rule [H2O2;OOC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2O2(18)+S(1364)=HO2(17)+S(1405) 1.840000e-01 3.960 6.630
13398. C7H10(1) + S(1364) ⇔ C7H9(43) + S(1405) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.7+5.0+5.8
Arrhenius(A=(0.02964,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;OOC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -10.24
S298 (cal/mol*K) = 15.59
G298 (kcal/mol) = -14.89
! Template reaction: H_Abstraction ! Flux pairs: S(1364), S(1405); C7H10(1), C7H9(43); ! Estimated using an average for rate rule [C/H2/CdCs;OOC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(1)+S(1364)=C7H9(43)+S(1405) 2.964000e-02 4.313 8.016
13508. C7H10(144) + S(1364) ⇔ C7H9(128) + S(1405) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.7+5.0+5.8
Arrhenius(A=(0.02964,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;OOC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.60
S298 (cal/mol*K) = -4.03
G298 (kcal/mol) = -1.40
! Template reaction: H_Abstraction ! Flux pairs: S(1364), S(1405); C7H10(144), C7H9(128); ! Estimated using an average for rate rule [C/H2/CdCs;OOC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(144)+S(1364)=C7H9(128)+S(1405) 2.964000e-02 4.313 8.016
13509. C7H10(144) + S(1364) ⇔ C7H9(43) + S(1405) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.4+4.7+5.5
Arrhenius(A=(0.01482,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C_sec;OOC] for rate rule [C/H2/CdCd;OOC] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -12.20
S298 (cal/mol*K) = -4.27
G298 (kcal/mol) = -10.93
! Template reaction: H_Abstraction ! Flux pairs: S(1364), S(1405); C7H10(144), C7H9(43); ! Estimated using template [C_sec;OOC] for rate rule [C/H2/CdCd;OOC] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H10(144)+S(1364)=C7H9(43)+S(1405) 1.482000e-02 4.313 8.016
13628. C5H8(433) + S(1364) ⇔ C5H7(229) + S(1405) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+3.1+4.6+5.5
Arrhenius(A=(1.73499e-09,'m^3/(mol*s)'), n=4.65, Ea=(40.9195,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cd;O_rad/NonDeO] for rate rule [C/H3/Cd;OOC] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.20
S298 (cal/mol*K) = -0.96
G298 (kcal/mol) = -7.91
! Template reaction: H_Abstraction ! Flux pairs: S(1364), S(1405); C5H8(433), C5H7(229); ! Estimated using template [C/H3/Cd;O_rad/NonDeO] for rate rule [C/H3/Cd;OOC] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction C5H8(433)+S(1364)=C5H7(229)+S(1405) 1.734990e-03 4.650 9.780
13718. S(1095) + S(1364) ⇔ S(1006) + S(1405) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O_sec;OOC] for rate rule [O/H/OneDeC;OOC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.61
S298 (cal/mol*K) = 0.57
G298 (kcal/mol) = -2.78
! Template reaction: H_Abstraction ! Flux pairs: S(1364), S(1405); S(1095), S(1006); ! Estimated using template [O_sec;OOC] for rate rule [O/H/OneDeC;OOC] ! Euclidian distance = 2.0 ! family: H_Abstraction S(1095)+S(1364)=S(1006)+S(1405) 9.200000e-02 3.960 6.630
13849. C7H9(1304) + HO2(17) ⇔ S(1405) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.58895e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cs_rad;O_rad/NonDe] + [C_rad/H2/Cs;O_rad] for rate rule [C_rad/H2/Cs;O_rad/NonDe] Euclidian distance = 2.0 family: R_Recombination""")
H298 (kcal/mol) = -71.69
S298 (cal/mol*K) = -41.32
G298 (kcal/mol) = -59.38
! Template reaction: R_Recombination ! Flux pairs: C7H9(1304), S(1405); HO2(17), S(1405); ! Estimated using average of templates [Cs_rad;O_rad/NonDe] + [C_rad/H2/Cs;O_rad] for rate rule [C_rad/H2/Cs;O_rad/NonDe] ! Euclidian distance = 2.0 ! family: R_Recombination C7H9(1304)+HO2(17)=S(1405) 2.588951e+13 0.000 0.000
13942. C7H9(43) + S(1364) ⇔ C7H8(135) + S(1405) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -40.13
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = -40.61
! Template reaction: Disproportionation ! Flux pairs: C7H9(43), C7H8(135); S(1364), S(1405); ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(43)+S(1364)=C7H8(135)+S(1405) 9.640000e+13 0.000 0.000
13953. C7H11(60) + S(1364) ⇔ C7H10(1) + S(1405) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -44.97
S298 (cal/mol*K) = -18.09
G298 (kcal/mol) = -39.58
! Template reaction: Disproportionation ! Flux pairs: C7H11(60), C7H10(1); S(1364), S(1405); ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H11(60)+S(1364)=C7H10(1)+S(1405) 9.640000e+13 0.000 0.000
14268. S(150) + S(1405) ⇔ S(213) + S(1364) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = -0.00
! Template reaction: H_Abstraction ! Flux pairs: S(1405), S(1364); S(150), S(213); ! Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] ! Euclidian distance = 1.0 ! family: H_Abstraction S(150)+S(1405)=S(213)+S(1364) 9.200000e-02 3.960 6.630
14470. S(1006) + S(1364) ⇔ S(1046) + S(1405) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H/NdNd_Csrad] for rate rule [O_rad/NonDeO;C/H/NdNd_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -46.38
S298 (cal/mol*K) = -3.47
G298 (kcal/mol) = -45.34
! Template reaction: Disproportionation ! Flux pairs: S(1006), S(1046); S(1364), S(1405); ! Estimated using template [O_rad;C/H/NdNd_Csrad] for rate rule [O_rad/NonDeO;C/H/NdNd_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation S(1006)+S(1364)=S(1046)+S(1405) 1.210000e+13 0.000 0.000
14674. S(438) + S(1364) ⇔ S(334) + S(1405) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.4+4.7+5.5
Arrhenius(A=(0.01482,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;OOC] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -19.77
S298 (cal/mol*K) = -2.51
G298 (kcal/mol) = -19.02
! Template reaction: H_Abstraction ! Flux pairs: S(1364), S(1405); S(438), S(334); ! Estimated using an average for rate rule [C/H2/CdCs;OOC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction S(438)+S(1364)=S(334)+S(1405) 1.482000e-02 4.313 8.016
14731. H(10) + S(1364) ⇔ S(1405) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.3+7.4+7.5
Arrhenius(A=(8.85448e+06,'m^3/(mol*s)'), n=0.215594, Ea=(6.38946,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;O_rad/NonDe] + [H_rad;O_sec_rad] for rate rule [H_rad;O_rad/NonDe] Euclidian distance = 1.0 family: R_Recombination""")
H298 (kcal/mol) = -88.20
S298 (cal/mol*K) = -27.61
G298 (kcal/mol) = -79.97
! Template reaction: R_Recombination ! Flux pairs: H(10), S(1405); S(1364), S(1405); ! Estimated using average of templates [Y_rad;O_rad/NonDe] + [H_rad;O_sec_rad] for rate rule [H_rad;O_rad/NonDe] ! Euclidian distance = 1.0 ! family: R_Recombination H(10)+S(1364)=S(1405) 8.854475e+12 0.216 1.527
14950. C7H11(142) + S(1364) ⇔ C7H10(98) + S(1405) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -54.64
S298 (cal/mol*K) = -5.30
G298 (kcal/mol) = -53.06
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H11(142)+S(1364)=C7H10(98)+S(1405) 4.820000e+13 0.000 0.000
15050. C7H9(128) + S(1364) ⇔ C7H8(135) + S(1405) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.60555127546 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -49.73
S298 (cal/mol*K) = 1.37
G298 (kcal/mol) = -50.14
! Template reaction: Disproportionation ! Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.60555127546 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(128)+S(1364)=C7H8(135)+S(1405) 9.640000e+13 0.000 0.000
12865. S(438) ⇔ S(1316) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+8.8+9.8+10.2
Arrhenius(A=(1.99832e+10,'s^-1'), n=0.37247, Ea=(49.4918,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6plus;doublebond_intra_pri;radadd_intra] for rate rule [Rn2c7_alpha_long;doublebond_intra_pri;radadd_intra_O] Euclidian distance = 3.16227766017 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = -11.20
S298 (cal/mol*K) = -51.62
G298 (kcal/mol) = 4.18
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(438), S(1316); ! Estimated using template [R6plus;doublebond_intra_pri;radadd_intra] for rate rule [Rn2c7_alpha_long;doublebond_intra_pri;radadd_intra_O] ! Euclidian distance = 3.16227766017 ! family: Intra_R_Add_Endocyclic S(438)=S(1316) 1.998324e+10 0.372 11.829
12926. C7H9(1304) ⇔ C7H9(1353) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+7.3+8.6+9.4
Arrhenius(A=(62296.1,'s^-1'), n=1.86, Ea=(59.4128,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H;C_rad_out_2H;Cs_H_out_H/Cd] for rate rule [R5H_SSMS;C_rad_out_2H;Cs_H_out_H/Cd] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: intra_H_migration""")
H298 (kcal/mol) = -26.84
S298 (cal/mol*K) = -5.87
G298 (kcal/mol) = -25.09
! Template reaction: intra_H_migration ! Flux pairs: C7H9(1304), C7H9(1353); ! Estimated using template [R5H;C_rad_out_2H;Cs_H_out_H/Cd] for rate rule [R5H_SSMS;C_rad_out_2H;Cs_H_out_H/Cd] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: intra_H_migration C7H9(1304)=C7H9(1353) 6.229607e+04 1.860 14.200
15722. O2(9) + C7H9(1353) ⇔ S(1520) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+8.1+8.2+8.2
Arrhenius(A=(1.08586e+08,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C_rad/H/CdCs;Y_rad] for rate rule [C_rad/H/CdCs;O2_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: R_Recombination""")
H298 (kcal/mol) = -10.21
S298 (cal/mol*K) = -34.79
G298 (kcal/mol) = 0.16
! Template reaction: R_Recombination ! Flux pairs: C7H9(1353), S(1520); O2(9), S(1520); ! Estimated using template [C_rad/H/CdCs;Y_rad] for rate rule [C_rad/H/CdCs;O2_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: R_Recombination O2(9)+C7H9(1353)=S(1520) 1.085855e+14 0.108 1.378
15723. O2(9) + C7H9(1353) ⇔ S(1521) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.8+7.8+7.8
Arrhenius(A=(5.9277e+07,'m^3/(mol*s)'), n=-0.00388889, Ea=(-0.926059,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/CdCd;Y_rad] for rate rule [C_rad/H/CdCd;O2_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -10.14
S298 (cal/mol*K) = -30.87
G298 (kcal/mol) = -0.94
! Template reaction: R_Recombination ! Flux pairs: C7H9(1353), S(1521); O2(9), S(1521); ! Estimated using template [C_rad/H/CdCd;Y_rad] for rate rule [C_rad/H/CdCd;O2_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+C7H9(1353)=S(1521) 5.927696e+13 -0.004 -0.221
15628. C7H9(1353) ⇔ C7H9(1500) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+9.6+11.7+12.8
Arrhenius(A=(1.08454e+19,'s^-1'), n=-0.859165, Ea=(130.857,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn0cx_gamma;doublebond_intra_pri_HCd;radadd_intra_cs] for rate rule [Rn0c6_gamma;doublebond_intra_pri_HCd;radadd_intra_csHCd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 2.0 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = 26.18
S298 (cal/mol*K) = 1.72
G298 (kcal/mol) = 25.67
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: C7H9(1353), C7H9(1500); ! Estimated using template [Rn0cx_gamma;doublebond_intra_pri_HCd;radadd_intra_cs] for rate rule ! [Rn0c6_gamma;doublebond_intra_pri_HCd;radadd_intra_csHCd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_R_Add_Endocyclic C7H9(1353)=C7H9(1500) 1.084540e+19 -0.859 31.276
97. H(10) + CH3(23) ⇔ CH4(4) FFCM1(-)
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.9+7.2+6.7+6.3
log10(k(10 bar)/[mole,m,s]) +8.1+7.7+7.4+7.0
Troe(arrheniusHigh=Arrhenius(A=(1.801e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.93e+24,'cm^6/(mol^2*s)'), n=-2.17, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.124, T3=(1801,'K'), T1=(33.1,'K'), T2=(90000,'K'), efficiencies={Molecule(SMILES="O=C=O"): 2.0, Molecule(SMILES="[C-]#[O+]"): 0.89, Molecule(SMILES="CO"): 3.0, Molecule(SMILES="O"): 3.42, Molecule(SMILES="[Ar]"): 0.36, Molecule(SMILES="C"): 2.0, Molecule(SMILES="C=O"): 2.5, Molecule(SMILES="CC"): 3.0, Molecule(SMILES="N#N"): 0.59, Molecule(SMILES="[O][O]"): 0.59, Molecule(SMILES="[He]"): 0.42})
H298 (kcal/mol) = -104.99
S298 (cal/mol*K) = -29.22
G298 (kcal/mol) = -96.29
! Library reaction: FFCM1(-) ! Flux pairs: H(10), CH4(4); CH3(23), CH4(4); H(10)+CH3(23)(+M)=CH4(4)(+M) 1.801e+14 0.000 0.000 CH4(4)/2.00/ H2O(14)/3.42/ CH2O(24)/2.50/ He(16)/0.42/ N2/0.59/ CO(2)/0.89/ Ar(15)/0.36/ CO2(3)/2.00/ O2(9)/0.59/ LOW/ 7.930e+24 -2.170 0.000 / TROE/ 1.240e-01 1.8e+03 33.1 9e+04 /
99. O(11) + CH3(23) ⇔ CO(2) + H(10) + H2(13) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.384e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.94
S298 (cal/mol*K) = 20.99
G298 (kcal/mol) = -75.19
! Library reaction: FFCM1(-) ! Flux pairs: CH3(23), CO(2); O(11), H(10); O(11), H2(13); O(11)+CH3(23)=CO(2)+H(10)+H2(13) 2.384000e+13 0.000 0.000
104. HO2(17) + CH3(23) ⇔ CH4(4) + O2(9) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.6+6.8
Arrhenius(A=(126900,'cm^3/(mol*s)'), n=2.228, Ea=(-3022,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -55.89
S298 (cal/mol*K) = -7.58
G298 (kcal/mol) = -53.63
! Library reaction: FFCM1(-) ! Flux pairs: CH3(23), CH4(4); HO2(17), O2(9); HO2(17)+CH3(23)=CH4(4)+O2(9) 1.269000e+05 2.228 -3.022
136. CH4(4) + H(10) ⇔ H2(13) + CH3(23) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+5.1+6.2+6.9
Arrhenius(A=(478100,'cm^3/(mol*s)'), n=2.5, Ea=(9588,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.79
S298 (cal/mol*K) = 5.65
G298 (kcal/mol) = -0.89
! Library reaction: FFCM1(-) ! Flux pairs: CH4(4), CH3(23); H(10), H2(13); CH4(4)+H(10)=H2(13)+CH3(23) 4.781000e+05 2.500 9.588
137. CH4(4) + O(11) ⇔ OH(12) + CH3(23) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.7+6.6+7.1
Arrhenius(A=(6.786e+08,'cm^3/(mol*s)'), n=1.56, Ea=(8485,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 2.23
S298 (cal/mol*K) = 7.27
G298 (kcal/mol) = 0.07
! Library reaction: FFCM1(-) ! Flux pairs: CH4(4), CH3(23); O(11), OH(12); CH4(4)+O(11)=OH(12)+CH3(23) 6.786000e+08 1.560 8.485
138. CH4(4) + OH(12) ⇔ H2O(14) + CH3(23) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+6.0+6.6+6.9
Arrhenius(A=(983900,'cm^3/(mol*s)'), n=2.182, Ea=(2446,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -13.81
S298 (cal/mol*K) = 3.03
G298 (kcal/mol) = -14.71
! Library reaction: FFCM1(-) ! Flux pairs: CH4(4), CH3(23); OH(12), H2O(14); CH4(4)+OH(12)=H2O(14)+CH3(23) 9.839000e+05 2.182 2.446
139. CH4(4) + HO2(17) ⇔ H2O2(18) + CH3(23) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.8+1.6+3.6+4.6
Arrhenius(A=(47780,'cm^3/(mol*s)'), n=2.5, Ea=(21000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 17.36
S298 (cal/mol*K) = 2.73
G298 (kcal/mol) = 16.55
! Library reaction: FFCM1(-) ! Flux pairs: CH4(4), CH3(23); HO2(17), H2O2(18); CH4(4)+HO2(17)=H2O2(18)+CH3(23) 4.778000e+04 2.500 21.000
182. C2H2(5) + OH(12) ⇔ CO(2) + CH3(23) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+4.8+5.0+5.2
Arrhenius(A=(614000,'cm^3/(mol*s)'), n=1.62, Ea=(-731,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -54.80
S298 (cal/mol*K) = 1.66
G298 (kcal/mol) = -55.29
! Library reaction: FFCM1(-) ! Flux pairs: C2H2(5), CO(2); OH(12), CH3(23); C2H2(5)+OH(12)=CO(2)+CH3(23) 6.140000e+05 1.620 -0.731
15613. C7H9(1353) ⇔ CH3(23) + C6H6(1488) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.6+11.6
Arrhenius(A=(2.07e+11,'s^-1'), n=0.83, Ea=(22.8,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 16 C7H9-8 <=> C6H6-2 + CH3 in R_Addition_MultipleBond/training This reaction matched rate rule [Cds-CdH_Cds-CdH;CsJ-HHH] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 13.41
S298 (cal/mol*K) = 30.10
G298 (kcal/mol) = 4.44
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C7H9(1353), C6H6(1488); C7H9(1353), CH3(23); ! Matched reaction 16 C7H9-8 <=> C6H6-2 + CH3 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Cds-CdH_Cds-CdH;CsJ-HHH] ! family: R_Addition_MultipleBond C7H9(1353)=CH3(23)+C6H6(1488) 2.070000e+11 0.830 22.800
17420. C7H11(142) + CH3(23) ⇔ CH4(4) + C7H10(98) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.7+5.8+5.8
Arrhenius(A=(28364.9,'m^3/(mol*s)'), n=0.416667, Ea=(0.734524,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;C/H2/Nd_Csrad] for rate rule [C_methyl;C/H2/Nd_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -71.44
S298 (cal/mol*K) = -6.91
G298 (kcal/mol) = -69.38
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;C/H2/Nd_Csrad] for rate rule [C_methyl;C/H2/Nd_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H11(142)+CH3(23)=CH4(4)+C7H10(98) 2.836493e+10 0.417 0.176
17495. CH4(4) + C7H9(128) ⇔ C7H10(144) + CH3(23) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.2+0.5+3.1+4.5
Arrhenius(A=(0.0848,'cm^3/(mol*s)'), n=4.34, Ea=(104.182,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 831 used for C_methane;C_rad/H/CdCs Exact match found for rate rule [C_methane;C_rad/H/CdCs] Euclidian distance = 0 Multiplied by reaction path degeneracy 8.0 family: H_Abstraction""")
H298 (kcal/mol) = 19.39
S298 (cal/mol*K) = 5.64
G298 (kcal/mol) = 17.72
! Template reaction: H_Abstraction ! Flux pairs: CH4(4), CH3(23); C7H9(128), C7H10(144); ! From training reaction 831 used for C_methane;C_rad/H/CdCs ! Exact match found for rate rule [C_methane;C_rad/H/CdCs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 8.0 ! family: H_Abstraction CH4(4)+C7H9(128)=C7H10(144)+CH3(23) 8.480000e-02 4.340 24.900
17496. C7H10(144) + CH3(23) ⇔ CH4(4) + C7H9(43) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.0+5.9+6.5
Arrhenius(A=(0.0212,'cm^3/(mol*s)'), n=4.34, Ea=(7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 1127 used for C/H2/CdCd;C_methyl Exact match found for rate rule [C/H2/CdCd;C_methyl] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -28.99
S298 (cal/mol*K) = -5.88
G298 (kcal/mol) = -27.24
! Template reaction: H_Abstraction ! Flux pairs: CH3(23), CH4(4); C7H10(144), C7H9(43); ! From training reaction 1127 used for C/H2/CdCd;C_methyl ! Exact match found for rate rule [C/H2/CdCd;C_methyl] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H10(144)+CH3(23)=CH4(4)+C7H9(43) 2.120000e-02 4.340 1.700
17566. CH4(4) + C5H7(229) ⇔ CH3(23) + C5H8(433) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.2+0.6+3.2+4.6
Arrhenius(A=(0.112,'cm^3/(mol*s)'), n=4.34, Ea=(104.578,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 830 used for C_methane;C_rad/H2/Cd\H_Cd\H2 Exact match found for rate rule [C_methane;C_rad/H2/Cd\H_Cd\H2] Euclidian distance = 0 Multiplied by reaction path degeneracy 8.0 family: H_Abstraction""")
H298 (kcal/mol) = 24.99
S298 (cal/mol*K) = 2.57
G298 (kcal/mol) = 24.23
! Template reaction: H_Abstraction ! Flux pairs: CH4(4), CH3(23); C5H7(229), C5H8(433); ! From training reaction 830 used for C_methane;C_rad/H2/Cd\H_Cd\H2 ! Exact match found for rate rule [C_methane;C_rad/H2/Cd\H_Cd\H2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 8.0 ! family: H_Abstraction CH4(4)+C5H7(229)=CH3(23)+C5H8(433) 1.120000e-01 4.340 24.995
17428. S(1612) ⇔ O2(9) + CH3(23) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+7.5+10.0+11.2
Arrhenius(A=(1.09e+14,'s^-1'), n=0.25, Ea=(33.3,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 0 CH3O2 <=> O2 + CH3 in R_Recombination/training This reaction matched rate rule [C_methyl;O2_birad] family: R_Recombination""")
H298 (kcal/mol) = 32.21
S298 (cal/mol*K) = 33.33
G298 (kcal/mol) = 22.28
! Template reaction: R_Recombination ! Flux pairs: S(1612), CH3(23); S(1612), O2(9); ! Matched reaction 0 CH3O2 <=> O2 + CH3 in R_Recombination/training ! This reaction matched rate rule [C_methyl;O2_birad] ! family: R_Recombination S(1612)=O2(9)+CH3(23) 1.090000e+14 0.250 33.300
4727. C5H8(433) ⇔ C5H8(706) Intra_2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+5.5+7.6+8.7
Arrhenius(A=(4.99998e+11,'s^-1'), n=0.0559095, Ea=(122.413,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH(C)_1;CdH2_2] Euclidian distance = 1.41421356237 family: Intra_2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 12.37
S298 (cal/mol*K) = -4.42
G298 (kcal/mol) = 13.69
! Template reaction: Intra_2+2_cycloaddition_Cd ! Flux pairs: C5H8(433), C5H8(706); ! Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH(C)_1;CdH2_2] ! Euclidian distance = 1.41421356237 ! family: Intra_2+2_cycloaddition_Cd C5H8(433)=C5H8(706) 4.999980e+11 0.056 29.257
17649. C7H11(60) + CH3(23) ⇔ C7H10(1) + CH4(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.0+6.1+6.1
Arrhenius(A=(56729.9,'m^3/(mol*s)'), n=0.416667, Ea=(0.734524,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;C/H2/Nd_Csrad] for rate rule [C_methyl;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.41421356237 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -61.77
S298 (cal/mol*K) = -19.70
G298 (kcal/mol) = -55.90
! Template reaction: Disproportionation ! Flux pairs: CH3(23), CH4(4); C7H11(60), C7H10(1); ! Estimated using template [Cs_rad;C/H2/Nd_Csrad] for rate rule [C_methyl;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.41421356237 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H11(60)+CH3(23)=C7H10(1)+CH4(4) 5.672986e+10 0.417 0.176
17662. CH4(4) + C7H9(43) ⇔ C7H10(1) + CH3(23) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.2+0.0+2.8+4.3
Arrhenius(A=(0.0848,'cm^3/(mol*s)'), n=4.34, Ea=(113.113,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 831 used for C_methane;C_rad/H/CdCs Exact match found for rate rule [C_methane;C_rad/H/CdCs] Euclidian distance = 0 Multiplied by reaction path degeneracy 8.0 family: H_Abstraction""")
H298 (kcal/mol) = 27.03
S298 (cal/mol*K) = -13.98
G298 (kcal/mol) = 31.20
! Template reaction: H_Abstraction ! Flux pairs: CH4(4), CH3(23); C7H9(43), C7H10(1); ! From training reaction 831 used for C_methane;C_rad/H/CdCs ! Exact match found for rate rule [C_methane;C_rad/H/CdCs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 8.0 ! family: H_Abstraction CH4(4)+C7H9(43)=C7H10(1)+CH3(23) 8.480000e-02 4.340 27.035
17679. C7H9(43) + CH3(23) ⇔ CH4(4) + C7H8(135) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.0+6.1+6.1
Arrhenius(A=(56729.9,'m^3/(mol*s)'), n=0.416667, Ea=(0.734524,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;C/H2/Nd_Csrad] for rate rule [C_methyl;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.41421356237 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -56.93
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -56.93
! Template reaction: Disproportionation ! Flux pairs: CH3(23), CH4(4); C7H9(43), C7H8(135); ! Estimated using template [Cs_rad;C/H2/Nd_Csrad] for rate rule [C_methyl;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.41421356237 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(43)+CH3(23)=CH4(4)+C7H8(135) 5.672986e+10 0.417 0.176
17681. C7H9(128) + CH3(23) ⇔ CH4(4) + C7H8(135) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.5+5.5+5.5
Arrhenius(A=(210738,'m^3/(mol*s)'), n=0.0479167, Ea=(0.130285,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] + [Cs_rad;Cpri_Rrad] for rate rule [C_methyl;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.16227766017 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -66.53
S298 (cal/mol*K) = -0.24
G298 (kcal/mol) = -66.46
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] + [Cs_rad;Cpri_Rrad] for rate rule [C_methyl;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.16227766017 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(128)+CH3(23)=CH4(4)+C7H8(135) 2.107380e+11 0.048 0.031
17700. S(1006) + CH3(23) ⇔ CH4(4) + S(1046) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.0+5.9+5.8
Arrhenius(A=(1.14422e+07,'m^3/(mol*s)'), n=-0.366667, Ea=(-0.0604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;C/H/NdNd_Csrad] for rate rule [C_methyl;C/H/NdNd_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -63.17
S298 (cal/mol*K) = -5.08
G298 (kcal/mol) = -61.66
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;C/H/NdNd_Csrad] for rate rule [C_methyl;C/H/NdNd_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation S(1006)+CH3(23)=CH4(4)+S(1046) 1.144223e+13 -0.367 -0.014
17705. CH4(4) + S(1364) ⇔ CH3(23) + S(1405) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+1.4+3.7+5.0
Arrhenius(A=(0.00445,'cm^3/(mol*s)'), n=4.691, Ea=(83.1277,'kJ/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(2000,'K'), comment="""From training reaction 209 used for C_methane;OOC Exact match found for rate rule [C_methane;OOC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = 16.79
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = 16.32
! Template reaction: H_Abstraction ! Flux pairs: S(1364), S(1405); CH4(4), CH3(23); ! From training reaction 209 used for C_methane;OOC ! Exact match found for rate rule [C_methane;OOC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction CH4(4)+S(1364)=CH3(23)+S(1405) 4.450000e-03 4.691 19.868
17806. CH4(4) + S(150) ⇔ S(213) + CH3(23) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+1.4+3.7+5.0
Arrhenius(A=(0.00445,'cm^3/(mol*s)'), n=4.691, Ea=(83.1277,'kJ/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(2000,'K'), comment="""From training reaction 209 used for C_methane;OOC Exact match found for rate rule [C_methane;OOC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = 16.79
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = 16.32
! Template reaction: H_Abstraction ! Flux pairs: CH4(4), CH3(23); S(150), S(213); ! From training reaction 209 used for C_methane;OOC ! Exact match found for rate rule [C_methane;OOC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction CH4(4)+S(150)=S(213)+CH3(23) 4.450000e-03 4.691 19.868
17984. CH3(23) + S(1095) ⇔ CH4(4) + S(1006) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.1+4.9+5.4
Arrhenius(A=(820000,'cm^3/(mol*s)'), n=1.87, Ea=(27.6981,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 694 used for O/H/OneDeC;C_methyl Exact match found for rate rule [O/H/OneDeC;C_methyl] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -19.41
S298 (cal/mol*K) = -1.04
G298 (kcal/mol) = -19.10
! Template reaction: H_Abstraction ! Flux pairs: CH3(23), CH4(4); S(1095), S(1006); ! From training reaction 694 used for O/H/OneDeC;C_methyl ! Exact match found for rate rule [O/H/OneDeC;C_methyl] ! Euclidian distance = 0 ! family: H_Abstraction CH3(23)+S(1095)=CH4(4)+S(1006) 8.200000e+05 1.870 6.620
1653. S(148) ⇔ S(333) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+5.6+7.0+7.7
Arrhenius(A=(6.24e+09,'s^-1'), n=0, Ea=(79.7052,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R6H;O_rad_out;Cs_H_out_H/NonDeC] for rate rule [R6H_RSSMS;O_rad_out;Cs_H_out_H/NonDeC] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: intra_H_migration""")
H298 (kcal/mol) = -18.63
S298 (cal/mol*K) = -2.79
G298 (kcal/mol) = -17.80
! Template reaction: intra_H_migration ! Flux pairs: S(148), S(333); ! Estimated using template [R6H;O_rad_out;Cs_H_out_H/NonDeC] for rate rule [R6H_RSSMS;O_rad_out;Cs_H_out_H/NonDeC] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: intra_H_migration S(148)=S(333) 6.240000e+09 0.000 19.050
2681. C7H8(135) + HO2(17) ⇔ S(333) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.2+6.7+7.1
Arrhenius(A=(0.676919,'m^3/(mol*s)'), n=2.24862, Ea=(7.77083,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CdH_Cds-CdH;YJ] for rate rule [Cds-CdH_Cds-CdH;OJ-O2s] Euclidian distance = 5.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -29.48
S298 (cal/mol*K) = -37.98
G298 (kcal/mol) = -18.16
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(17), S(333); C7H8(135), S(333); ! Estimated using template [Cds-CdH_Cds-CdH;YJ] for rate rule [Cds-CdH_Cds-CdH;OJ-O2s] ! Euclidian distance = 5.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond C7H8(135)+HO2(17)=S(333) 6.769189e+05 2.249 1.857
12849. S(438) ⇔ S(333) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+6.1+8.2+9.3
Arrhenius(A=(657459,'s^-1'), n=1.87237, Ea=(102.584,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SSS;Y_rad_out;Cs_H_out_H/Cd] for rate rule [R4H_SSS_OCs;O_rad_out;Cs_H_out_H/Cd] Euclidian distance = 1.41421356237 Multiplied by reaction path degeneracy 2.0 family: intra_H_migration""")
H298 (kcal/mol) = -19.77
S298 (cal/mol*K) = -2.51
G298 (kcal/mol) = -19.02
! Template reaction: intra_H_migration ! Flux pairs: S(438), S(333); ! Estimated using template [R4H_SSS;Y_rad_out;Cs_H_out_H/Cd] for rate rule [R4H_SSS_OCs;O_rad_out;Cs_H_out_H/Cd] ! Euclidian distance = 1.41421356237 ! Multiplied by reaction path degeneracy 2.0 ! family: intra_H_migration S(438)=S(333) 6.574590e+05 1.872 24.518
18129. H(10) + S(334) ⇔ S(333) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.3+7.4+7.5
Arrhenius(A=(8.85448e+06,'m^3/(mol*s)'), n=0.215594, Ea=(6.38946,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;O_rad/NonDe] + [H_rad;O_sec_rad] for rate rule [H_rad;O_rad/NonDe] Euclidian distance = 1.0 family: R_Recombination""")
H298 (kcal/mol) = -88.20
S298 (cal/mol*K) = -27.61
G298 (kcal/mol) = -79.97
! Template reaction: R_Recombination ! Flux pairs: H(10), S(333); S(334), S(333); ! Estimated using average of templates [Y_rad;O_rad/NonDe] + [H_rad;O_sec_rad] for rate rule [H_rad;O_rad/NonDe] ! Euclidian distance = 1.0 ! family: R_Recombination H(10)+S(334)=S(333) 8.854475e+12 0.216 1.527
18169. HO2(17) + S(334) ⇔ O2(9) + S(333) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.5+5.4+5.3
Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(-8.1588,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 244 used for Orad_O_H;OOC Exact match found for rate rule [Orad_O_H;OOC] Euclidian distance = 0 family: H_Abstraction Ea raised from -8.2 to -8.2 kJ/mol.""")
H298 (kcal/mol) = -39.10
S298 (cal/mol*K) = -5.97
G298 (kcal/mol) = -37.32
! Template reaction: H_Abstraction ! Flux pairs: HO2(17), O2(9); S(334), S(333); ! From training reaction 244 used for Orad_O_H;OOC ! Exact match found for rate rule [Orad_O_H;OOC] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -8.2 to -8.2 kJ/mol. HO2(17)+S(334)=O2(9)+S(333) 1.200000e+11 0.000 -1.950
5589. S(504) ⇔ S(887) Intra_2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+5.8+7.9+9.0
Arrhenius(A=(9.99996e+11,'s^-1'), n=0.0559095, Ea=(122.413,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH(C)_1;CdH2_2] Euclidian distance = 1.41421356237 Multiplied by reaction path degeneracy 2.0 family: Intra_2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 12.20
S298 (cal/mol*K) = -3.42
G298 (kcal/mol) = 13.22
! Template reaction: Intra_2+2_cycloaddition_Cd ! Flux pairs: S(504), S(887); ! Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH(C)_1;CdH2_2] ! Euclidian distance = 1.41421356237 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_2+2_cycloaddition_Cd S(504)=S(887) 9.999960e+11 0.056 29.257
18308. C7H11(142) + S(334) ⇔ C7H10(98) + S(333) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -54.64
S298 (cal/mol*K) = -5.30
G298 (kcal/mol) = -53.06
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H11(142)+S(334)=C7H10(98)+S(333) 4.820000e+13 0.000 0.000
18385. C7H9(43) + S(334) ⇔ C7H8(135) + S(333) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -40.13
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = -40.61
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(43)+S(334)=C7H8(135)+S(333) 9.640000e+13 0.000 0.000
18401. C7H9(128) + S(334) ⇔ C7H8(135) + S(333) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.60555127546 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -49.73
S298 (cal/mol*K) = 1.37
G298 (kcal/mol) = -50.14
! Template reaction: Disproportionation ! Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.60555127546 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(128)+S(334)=C7H8(135)+S(333) 9.640000e+13 0.000 0.000
18175. O2(9) + S(333) ⇔ S(1748) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.8+7.9+7.9
Arrhenius(A=(5.42928e+07,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C_rad/H/CdCs;Y_rad] for rate rule [C_rad/H/CdCs;O2_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -4.31
S298 (cal/mol*K) = -30.74
G298 (kcal/mol) = 4.85
! Template reaction: R_Recombination ! Flux pairs: S(333), S(1748); O2(9), S(1748); ! Estimated using template [C_rad/H/CdCs;Y_rad] for rate rule [C_rad/H/CdCs;O2_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+S(333)=S(1748) 5.429276e+13 0.108 1.378
18173. O2(9) + S(333) ⇔ S(1747) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.8+7.9+7.9
Arrhenius(A=(5.42928e+07,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C_rad/H/CdCs;Y_rad] for rate rule [C_rad/H/CdCs;O2_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -3.17
S298 (cal/mol*K) = -31.02
G298 (kcal/mol) = 6.08
! Template reaction: R_Recombination ! Flux pairs: S(333), S(1747); O2(9), S(1747); ! Estimated using template [C_rad/H/CdCs;Y_rad] for rate rule [C_rad/H/CdCs;O2_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+S(333)=S(1747) 5.429276e+13 0.108 1.378
2714. HO2(17) + C5H7(229) ⇔ S(446) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.74095e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;O_rad/NonDe] for rate rule [C_rad/H2/Cd;O_rad/NonDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -49.16
S298 (cal/mol*K) = -36.06
G298 (kcal/mol) = -38.41
! Template reaction: R_Recombination ! Flux pairs: C5H7(229), S(446); HO2(17), S(446); ! Estimated using template [Cs_rad;O_rad/NonDe] for rate rule [C_rad/H2/Cd;O_rad/NonDe] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination HO2(17)+C5H7(229)=S(446) 1.740953e+13 0.000 0.000
4279. HO2(17) + S(446) ⇔ H2O2(18) + S(458) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.9+5.1+5.8
Arrhenius(A=(41000,'cm^3/(mol*s)'), n=2.5, Ea=(42.7019,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = 0.57
S298 (cal/mol*K) = 1.12
G298 (kcal/mol) = 0.23
! Template reaction: H_Abstraction ! Flux pairs: S(446), S(458); HO2(17), H2O2(18); ! From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO ! Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] ! Euclidian distance = 0 ! family: H_Abstraction HO2(17)+S(446)=H2O2(18)+S(458) 4.100000e+04 2.500 10.206
4307. C7H10(1) + S(458) ⇔ C7H9(43) + S(446) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.7+5.0+5.8
Arrhenius(A=(0.02964,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;OOC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -10.24
S298 (cal/mol*K) = 15.59
G298 (kcal/mol) = -14.89
! Template reaction: H_Abstraction ! Flux pairs: S(458), S(446); C7H10(1), C7H9(43); ! Estimated using an average for rate rule [C/H2/CdCs;OOC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(1)+S(458)=C7H9(43)+S(446) 2.964000e-02 4.313 8.016
4457. C7H10(144) + S(458) ⇔ C7H9(128) + S(446) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.7+5.0+5.8
Arrhenius(A=(0.02964,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;OOC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.60
S298 (cal/mol*K) = -4.03
G298 (kcal/mol) = -1.40
! Template reaction: H_Abstraction ! Flux pairs: S(458), S(446); C7H10(144), C7H9(128); ! Estimated using an average for rate rule [C/H2/CdCs;OOC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(144)+S(458)=C7H9(128)+S(446) 2.964000e-02 4.313 8.016
4458. C7H10(144) + S(458) ⇔ C7H9(43) + S(446) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.4+4.7+5.5
Arrhenius(A=(0.01482,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C_sec;OOC] for rate rule [C/H2/CdCd;OOC] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -12.20
S298 (cal/mol*K) = -4.27
G298 (kcal/mol) = -10.93
! Template reaction: H_Abstraction ! Flux pairs: S(458), S(446); C7H10(144), C7H9(43); ! Estimated using template [C_sec;OOC] for rate rule [C/H2/CdCd;OOC] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H10(144)+S(458)=C7H9(43)+S(446) 1.482000e-02 4.313 8.016
4538. S(150) + S(446) ⇔ S(213) + S(458) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;OOC] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = -0.00
! Template reaction: H_Abstraction ! Flux pairs: S(446), S(458); S(150), S(213); ! Estimated using an average for rate rule [O/H/NonDeO;OOC] ! Euclidian distance = 0 ! family: H_Abstraction S(150)+S(446)=S(213)+S(458) 9.200000e-02 3.960 6.630
14752. C2H2(5) + S(446) ⇔ S(1405) Diels_alder_addition
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.9-3.8-1.2+0.2
Arrhenius(A=(2.44e-07,'m^3/(mol*s)'), n=2.98, Ea=(117.57,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [diene_out;diene_in_2H;yne] for rate rule [diene_out;diene_in_2H;yne_unsub_unsub] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Diels_alder_addition""")
H298 (kcal/mol) = -54.90
S298 (cal/mol*K) = -42.72
G298 (kcal/mol) = -42.17
! Template reaction: Diels_alder_addition ! Flux pairs: C2H2(5), S(1405); S(446), S(1405); ! Estimated using template [diene_out;diene_in_2H;yne] for rate rule [diene_out;diene_in_2H;yne_unsub_unsub] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Diels_alder_addition C2H2(5)+S(446)=S(1405) 2.440000e-01 2.980 28.100
18415. H(10) + S(458) ⇔ S(446) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.3+7.4+7.5
Arrhenius(A=(8.85448e+06,'m^3/(mol*s)'), n=0.215594, Ea=(6.38946,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;O_rad/NonDe] + [H_rad;O_sec_rad] for rate rule [H_rad;O_rad/NonDe] Euclidian distance = 1.0 family: R_Recombination""")
H298 (kcal/mol) = -88.20
S298 (cal/mol*K) = -27.61
G298 (kcal/mol) = -79.97
! Template reaction: R_Recombination ! Flux pairs: H(10), S(446); S(458), S(446); ! Estimated using average of templates [Y_rad;O_rad/NonDe] + [H_rad;O_sec_rad] for rate rule [H_rad;O_rad/NonDe] ! Euclidian distance = 1.0 ! family: R_Recombination H(10)+S(458)=S(446) 8.854475e+12 0.216 1.527
18492. C7H11(60) + S(458) ⇔ C7H10(1) + S(446) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -44.97
S298 (cal/mol*K) = -18.09
G298 (kcal/mol) = -39.58
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H11(60)+S(458)=C7H10(1)+S(446) 9.640000e+13 0.000 0.000
18507. HO2(17) + S(458) ⇔ O2(9) + S(446) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.5+5.4+5.3
Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(-8.1588,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 244 used for Orad_O_H;OOC Exact match found for rate rule [Orad_O_H;OOC] Euclidian distance = 0 family: H_Abstraction Ea raised from -8.2 to -8.2 kJ/mol.""")
H298 (kcal/mol) = -39.10
S298 (cal/mol*K) = -5.97
G298 (kcal/mol) = -37.32
! Template reaction: H_Abstraction ! Flux pairs: HO2(17), O2(9); S(458), S(446); ! From training reaction 244 used for Orad_O_H;OOC ! Exact match found for rate rule [Orad_O_H;OOC] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -8.2 to -8.2 kJ/mol. HO2(17)+S(458)=O2(9)+S(446) 1.200000e+11 0.000 -1.950
18600. C7H11(142) + S(458) ⇔ C7H10(98) + S(446) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -54.64
S298 (cal/mol*K) = -5.30
G298 (kcal/mol) = -53.06
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H11(142)+S(458)=C7H10(98)+S(446) 4.820000e+13 0.000 0.000
18674. C7H9(43) + S(458) ⇔ C7H8(135) + S(446) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -40.13
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = -40.61
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(43)+S(458)=C7H8(135)+S(446) 9.640000e+13 0.000 0.000
18686. C7H9(128) + S(458) ⇔ C7H8(135) + S(446) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.60555127546 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -49.73
S298 (cal/mol*K) = 1.37
G298 (kcal/mol) = -50.14
! Template reaction: Disproportionation ! Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.60555127546 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(128)+S(458)=C7H8(135)+S(446) 9.640000e+13 0.000 0.000
18779. C5H8(433) + S(458) ⇔ S(446) + C5H7(229) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+3.1+4.6+5.5
Arrhenius(A=(1.73499e-09,'m^3/(mol*s)'), n=4.65, Ea=(40.9195,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cd;O_rad/NonDeO] for rate rule [C/H3/Cd;OOC] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.20
S298 (cal/mol*K) = -0.96
G298 (kcal/mol) = -7.91
! Template reaction: H_Abstraction ! Flux pairs: C5H8(433), C5H7(229); S(458), S(446); ! Estimated using template [C/H3/Cd;O_rad/NonDeO] for rate rule [C/H3/Cd;OOC] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction C5H8(433)+S(458)=S(446)+C5H7(229) 1.734990e-03 4.650 9.780
19063. S(1095) + S(458) ⇔ S(1006) + S(446) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O_sec;OOC] for rate rule [O/H/OneDeC;OOC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.61
S298 (cal/mol*K) = 0.57
G298 (kcal/mol) = -2.78
! Template reaction: H_Abstraction ! Flux pairs: S(1095), S(1006); S(458), S(446); ! Estimated using template [O_sec;OOC] for rate rule [O/H/OneDeC;OOC] ! Euclidian distance = 2.0 ! family: H_Abstraction S(1095)+S(458)=S(1006)+S(446) 9.200000e-02 3.960 6.630
19144. S(1006) + S(458) ⇔ S(446) + S(1046) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H/NdNd_Csrad] for rate rule [O_rad/NonDeO;C/H/NdNd_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -46.38
S298 (cal/mol*K) = -3.47
G298 (kcal/mol) = -45.34
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H/NdNd_Csrad] for rate rule [O_rad/NonDeO;C/H/NdNd_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation S(1006)+S(458)=S(446)+S(1046) 1.210000e+13 0.000 0.000
4274. O(11) + C5H7O(620) ⇔ S(458) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.5+7.7+7.7
Arrhenius(A=(54738.4,'m^3/(mol*s)'), n=0.884925, Ea=(-2.91916,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 3 used for O_rad/NonDe;O_birad Exact match found for rate rule [O_rad/NonDe;O_birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -59.43
S298 (cal/mol*K) = -32.73
G298 (kcal/mol) = -49.68
! Template reaction: Birad_R_Recombination ! Flux pairs: C5H7O(620), S(458); O(11), S(458); ! From training reaction 3 used for O_rad/NonDe;O_birad ! Exact match found for rate rule [O_rad/NonDe;O_birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination O(11)+C5H7O(620)=S(458) 5.473844e+10 0.885 -0.698
18414. OH(12) + C5H7O(620) ⇔ S(446) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 103 used for O_pri_rad;O_rad/NonDe Exact match found for rate rule [O_pri_rad;O_rad/NonDe] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -44.87
S298 (cal/mol*K) = -38.39
G298 (kcal/mol) = -33.43
! Template reaction: R_Recombination ! Flux pairs: OH(12), S(446); C5H7O(620), S(446); ! From training reaction 103 used for O_pri_rad;O_rad/NonDe ! Exact match found for rate rule [O_pri_rad;O_rad/NonDe] ! Euclidian distance = 0 ! family: R_Recombination OH(12)+C5H7O(620)=S(446) 2.000000e+13 0.000 0.000
19311. O(11) + C5H7(229) ⇔ C5H7O(620) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-0.4+2.7+4.3
Arrhenius(A=(83156.7,'m^3/(mol*s)'), n=1.09561, Ea=(163.888,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H2/Cd;O_birad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -69.75
S298 (cal/mol*K) = -25.28
G298 (kcal/mol) = -62.21
! Template reaction: Birad_R_Recombination ! Flux pairs: C5H7(229), C5H7O(620); O(11), C5H7O(620); ! Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H2/Cd;O_birad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Birad_R_Recombination O(11)+C5H7(229)=C5H7O(620) 8.315673e+10 1.096 39.170
19298. C5H7O(620) ⇔ S(1968) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+9.8+10.4+10.8
Arrhenius(A=(1.658e+09,'s^-1'), n=0.699, Ea=(29.5516,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_RSMS;Y_rad_out;Cd_H_out_doubleC] for rate rule [R5H_SSMS;O_rad_out;Cd_H_out_doubleC] Euclidian distance = 1.41421356237 family: intra_H_migration""")
H298 (kcal/mol) = -11.25
S298 (cal/mol*K) = -3.43
G298 (kcal/mol) = -10.23
! Template reaction: intra_H_migration ! Flux pairs: C5H7O(620), S(1968); ! Estimated using template [R5H_RSMS;Y_rad_out;Cd_H_out_doubleC] for rate rule [R5H_SSMS;O_rad_out;Cd_H_out_doubleC] ! Euclidian distance = 1.41421356237 ! family: intra_H_migration C5H7O(620)=S(1968) 1.658000e+09 0.699 7.063
20368. HO2(17) + S(334) ⇔ S(1747) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.1+7.2+7.2
Arrhenius(A=(1.27942e+07,'m^3/(mol*s)'), n=0.0538607, Ea=(2.88191,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C_rad/H/CdCs] + [O_rad/NonDe;C_sec_rad] for rate rule [O_rad/NonDe;C_rad/H/CdCs] Euclidian distance = 3.0 family: R_Recombination""")
H298 (kcal/mol) = -42.26
S298 (cal/mol*K) = -36.99
G298 (kcal/mol) = -31.24
! Template reaction: R_Recombination ! Flux pairs: HO2(17), S(1747); S(334), S(1747); ! Estimated using average of templates [Y_rad;C_rad/H/CdCs] + [O_rad/NonDe;C_sec_rad] for rate rule [O_rad/NonDe;C_rad/H/CdCs] ! Euclidian distance = 3.0 ! family: R_Recombination HO2(17)+S(334)=S(1747) 1.279424e+13 0.054 0.689
20436. HO2(17) + S(333) ⇔ H2O2(18) + S(334) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.9+5.1+5.8
Arrhenius(A=(41000,'cm^3/(mol*s)'), n=2.5, Ea=(42.7019,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = 0.57
S298 (cal/mol*K) = 1.12
G298 (kcal/mol) = 0.23
! Template reaction: H_Abstraction ! Flux pairs: HO2(17), H2O2(18); S(333), S(334); ! From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO ! Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] ! Euclidian distance = 0 ! family: H_Abstraction HO2(17)+S(333)=H2O2(18)+S(334) 4.100000e+04 2.500 10.206
20512. C7H11(60) + S(334) ⇔ C7H10(1) + S(333) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -44.97
S298 (cal/mol*K) = -18.09
G298 (kcal/mol) = -39.58
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H11(60)+S(334)=C7H10(1)+S(333) 9.640000e+13 0.000 0.000
21971. S(1006) + S(334) ⇔ S(333) + S(1046) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H/NdNd_Csrad] for rate rule [O_rad/NonDeO;C/H/NdNd_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -46.38
S298 (cal/mol*K) = -3.47
G298 (kcal/mol) = -45.34
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H/NdNd_Csrad] for rate rule [O_rad/NonDeO;C/H/NdNd_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation S(1006)+S(334)=S(333)+S(1046) 1.210000e+13 0.000 0.000
22088. S(334) + S(1405) ⇔ S(1364) + S(333) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = 0.00
! Template reaction: H_Abstraction ! Flux pairs: S(1405), S(1364); S(334), S(333); ! Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] ! Euclidian distance = 1.0 ! family: H_Abstraction S(334)+S(1405)=S(1364)+S(333) 9.200000e-02 3.960 6.630
22135. S(458) + S(1405) ⇔ S(1364) + S(446) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = -0.00
! Template reaction: H_Abstraction ! Flux pairs: S(1405), S(1364); S(458), S(446); ! Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] ! Euclidian distance = 1.0 ! family: H_Abstraction S(458)+S(1405)=S(1364)+S(446) 9.200000e-02 3.960 6.630
20601. O2(9) + S(1968) ⇔ S(2170) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.4+8.5+8.5
Arrhenius(A=(1.2234e+15,'cm^3/(mol*s)'), n=-0.152, Ea=(4.19655,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad/Cd;Y_rad] for rate rule [Cd_rad/Cd;O2_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -26.34
S298 (cal/mol*K) = -29.09
G298 (kcal/mol) = -17.68
! Template reaction: R_Recombination ! Flux pairs: S(1968), S(2170); O2(9), S(2170); ! Estimated using template [Cd_rad/Cd;Y_rad] for rate rule [Cd_rad/Cd;O2_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+S(1968)=S(2170) 1.223400e+15 -0.152 1.003
4685. S(334) ⇔ O(11) + C7H8O(680) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+5.9+8.4+9.6
Arrhenius(A=(3.27e+09,'s^-1'), n=1.06, Ea=(129.704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R2OO_S;C_sec_rad_intra;OOJ] for rate rule [R2OO_S;C_rad/H/OneDe_intra;OOJ] Euclidian distance = 1.0 family: Cyclic_Ether_Formation""")
H298 (kcal/mol) = 27.27
S298 (cal/mol*K) = 26.51
G298 (kcal/mol) = 19.37
! Template reaction: Cyclic_Ether_Formation ! Flux pairs: S(334), C7H8O(680); S(334), O(11); ! Estimated using template [R2OO_S;C_sec_rad_intra;OOJ] for rate rule [R2OO_S;C_rad/H/OneDe_intra;OOJ] ! Euclidian distance = 1.0 ! family: Cyclic_Ether_Formation S(334)=O(11)+C7H8O(680) 3.270000e+09 1.060 31.000
18140. S(333) ⇔ OH(12) + C7H8O(680) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+9.4+10.3+10.8
Arrhenius(A=(1.38e+12,'s^-1','*|/',1.2), n=0, Ea=(53.1774,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R2OO_S;C_sec_rad_intra;OOH] for rate rule [R2OO_S;C_rad/H/OneDe_intra;OOH] Euclidian distance = 1.0 family: Cyclic_Ether_Formation""")
H298 (kcal/mol) = 12.71
S298 (cal/mol*K) = 32.17
G298 (kcal/mol) = 3.12
! Template reaction: Cyclic_Ether_Formation ! Flux pairs: S(333), C7H8O(680); S(333), OH(12); ! Estimated using template [R2OO_S;C_sec_rad_intra;OOH] for rate rule [R2OO_S;C_rad/H/OneDe_intra;OOH] ! Euclidian distance = 1.0 ! family: Cyclic_Ether_Formation S(333)=OH(12)+C7H8O(680) 1.380000e+12 0.000 12.710
20599. O2(9) + S(1968) ⇔ S(2169) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.8+7.9+7.9
Arrhenius(A=(5.42928e+07,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C_rad/H/CdCs;Y_rad] for rate rule [C_rad/H/CdCs;O2_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -14.90
S298 (cal/mol*K) = -27.18
G298 (kcal/mol) = -6.80
! Template reaction: R_Recombination ! Flux pairs: S(1968), S(2169); O2(9), S(2169); ! Estimated using template [C_rad/H/CdCs;Y_rad] for rate rule [C_rad/H/CdCs;O2_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+S(1968)=S(2169) 5.429276e+13 0.108 1.378
22694. O(11) + S(2268) ⇔ S(2170) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.5+7.7+7.7
Arrhenius(A=(54738.4,'m^3/(mol*s)'), n=0.884925, Ea=(-2.91916,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O_sec_rad;O_birad] for rate rule [O_rad/OneDe;O_birad] Euclidian distance = 1.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -25.86
S298 (cal/mol*K) = -27.46
G298 (kcal/mol) = -17.68
! Template reaction: Birad_R_Recombination ! Flux pairs: S(2268), S(2170); O(11), S(2170); ! Estimated using template [O_sec_rad;O_birad] for rate rule [O_rad/OneDe;O_birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination O(11)+S(2268)=S(2170) 5.473844e+10 0.885 -0.698
24471. O(11) + S(1968) ⇔ S(2268) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.5-0.7+2.4+4.0
Arrhenius(A=(41578.4,'m^3/(mol*s)'), n=1.09561, Ea=(163.888,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [Cd_rad/OneDe;O_birad] Euclidian distance = 3.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -119.60
S298 (cal/mol*K) = -29.55
G298 (kcal/mol) = -110.80
! Template reaction: Birad_R_Recombination ! Flux pairs: S(1968), S(2268); O(11), S(2268); ! Estimated using template [Y_rad;O_birad] for rate rule [Cd_rad/OneDe;O_birad] ! Euclidian distance = 3.0 ! family: Birad_R_Recombination O(11)+S(1968)=S(2268) 4.157836e+10 1.096 39.170
24483. C7H10(1) + O(11) ⇔ C7H9(43) + OH(12) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+5.1+6.0+6.6
Arrhenius(A=(5.5448e-06,'m^3/(mol*s)'), n=3.69217, Ea=(14.3081,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/CdCs;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/CdCs;O_atom_triplet] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -24.80
S298 (cal/mol*K) = 21.25
G298 (kcal/mol) = -31.14
! Template reaction: H_Abstraction ! Flux pairs: O(11), OH(12); C7H10(1), C7H9(43); ! Estimated using template [C/H2/CdCs;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/CdCs;O_atom_triplet] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(1)+O(11)=C7H9(43)+OH(12) 5.544804e+00 3.692 3.420
24498. S(213) + O(11) ⇔ S(150) + OH(12) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.9+6.2+6.4
Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(19.874,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 205 used for O/H/NonDeO;O_atom_triplet Exact match found for rate rule [O/H/NonDeO;O_atom_triplet] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -14.56
S298 (cal/mol*K) = 5.66
G298 (kcal/mol) = -16.25
! Template reaction: H_Abstraction ! Flux pairs: O(11), OH(12); S(213), S(150); ! From training reaction 205 used for O/H/NonDeO;O_atom_triplet ! Exact match found for rate rule [O/H/NonDeO;O_atom_triplet] ! Euclidian distance = 0 ! family: H_Abstraction S(213)+O(11)=S(150)+OH(12) 8.700000e+12 0.000 4.750
24542. O(11) + S(1405) ⇔ OH(12) + S(1364) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.9+6.2+6.4
Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(19.874,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/NonDeO;O_atom_triplet] for rate rule [ROOH_pri;O_atom_triplet] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -14.56
S298 (cal/mol*K) = 5.66
G298 (kcal/mol) = -16.25
! Template reaction: H_Abstraction ! Flux pairs: O(11), OH(12); S(1405), S(1364); ! Estimated using template [O/H/NonDeO;O_atom_triplet] for rate rule [ROOH_pri;O_atom_triplet] ! Euclidian distance = 1.0 ! family: H_Abstraction O(11)+S(1405)=OH(12)+S(1364) 8.700000e+12 0.000 4.750
24589. H(10) + C7H11(60) ⇔ C7H10(1) + H2(13) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.9+7.0+7.1
Arrhenius(A=(136566,'m^3/(mol*s)'), n=0.595, Ea=(1.06692,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C/H2/Nd_Csrad/H/Cd] + [H_rad;C/H2/Nd_Csrad] for rate rule [H_rad;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -60.98
S298 (cal/mol*K) = -14.05
G298 (kcal/mol) = -56.79
! Template reaction: Disproportionation ! Flux pairs: H(10), H2(13); C7H11(60), C7H10(1); ! Estimated using average of templates [Y_rad;C/H2/Nd_Csrad/H/Cd] + [H_rad;C/H2/Nd_Csrad] for rate rule [H_rad;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation H(10)+C7H11(60)=C7H10(1)+H2(13) 1.365659e+11 0.595 0.255
24596. H(10) + C7H11(142) ⇔ C7H10(98) + H2(13) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 18 used for H_rad;C/H2/Nd_Csrad Exact match found for rate rule [H_rad;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -70.65
S298 (cal/mol*K) = -1.26
G298 (kcal/mol) = -70.27
! Template reaction: Disproportionation ! From training reaction 18 used for H_rad;C/H2/Nd_Csrad ! Exact match found for rate rule [H_rad;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(10)+C7H11(142)=C7H10(98)+H2(13) 3.620000e+12 0.000 0.000
24603. H(10) + C7H9(43) ⇔ C7H8(135) + H2(13) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.9+7.0+7.1
Arrhenius(A=(136566,'m^3/(mol*s)'), n=0.595, Ea=(1.06692,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C/H2/Nd_Csrad/H/Cd] + [H_rad;C/H2/Nd_Csrad] for rate rule [H_rad;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -56.14
S298 (cal/mol*K) = 5.65
G298 (kcal/mol) = -57.82
! Template reaction: Disproportionation ! Flux pairs: H(10), H2(13); C7H9(43), C7H8(135); ! Estimated using average of templates [Y_rad;C/H2/Nd_Csrad/H/Cd] + [H_rad;C/H2/Nd_Csrad] for rate rule [H_rad;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation H(10)+C7H9(43)=C7H8(135)+H2(13) 1.365659e+11 0.595 0.255
24605. H(10) + C7H9(128) ⇔ C7H8(135) + H2(13) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+4.6+4.6+4.6
Arrhenius(A=(40000,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [H_rad;C/H2/De_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -65.74
S298 (cal/mol*K) = 5.41
G298 (kcal/mol) = -67.35
! Template reaction: Disproportionation ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [H_rad;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation H(10)+C7H9(128)=C7H8(135)+H2(13) 4.000000e+10 0.000 0.000
24615. H(10) + S(1006) ⇔ H2(13) + S(1046) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.04e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 36 used for H_rad;C/H/NdNd_Csrad Exact match found for rate rule [H_rad;C/H/NdNd_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -62.38
S298 (cal/mol*K) = 0.57
G298 (kcal/mol) = -62.55
! Template reaction: Disproportionation ! From training reaction 36 used for H_rad;C/H/NdNd_Csrad ! Exact match found for rate rule [H_rad;C/H/NdNd_Csrad] ! Euclidian distance = 0 ! family: Disproportionation H(10)+S(1006)=H2(13)+S(1046) 9.040000e+11 0.000 0.000
24901. O2(9) + S(2268) ⇔ S(2675) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+5.9+6.0
Arrhenius(A=(1068.42,'m^3/(mol*s)'), n=0.903354, Ea=(-0.564765,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;O2_birad] for rate rule [C_rad/H2/CO;O2_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -14.81
S298 (cal/mol*K) = -29.03
G298 (kcal/mol) = -6.16
! Template reaction: R_Recombination ! Flux pairs: S(2268), S(2675); O2(9), S(2675); ! Estimated using template [C_pri_rad;O2_birad] for rate rule [C_rad/H2/CO;O2_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+S(2268)=S(2675) 1.068422e+09 0.903 -0.135
10912. C7H10(98) + O(11) ⇔ S(1218) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.3+7.5
Arrhenius(A=(1.06e+08,'cm^3/(mol*s)'), n=1.58, Ea=(-8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [Cds-HH_Cds-CsH;O_atom_triplet] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -26.20
S298 (cal/mol*K) = -21.86
G298 (kcal/mol) = -19.69
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O(11), S(1218); C7H10(98), S(1218); ! Estimated using an average for rate rule [Cds-HH_Cds-CsH;O_atom_triplet] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond C7H10(98)+O(11)=S(1218) 1.060000e+08 1.580 -2.000
27646. C7H9(986) + S(1364) ⇔ C7H8(373) + S(1405) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -48.44
S298 (cal/mol*K) = -1.27
G298 (kcal/mol) = -48.07
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H9(986)+S(1364)=C7H8(373)+S(1405) 4.820000e+13 0.000 0.000
27045. S(1218) ⇔ S(2897) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+11.9+12.3+12.6
Arrhenius(A=(3.898e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad_NDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -82.55
S298 (cal/mol*K) = -12.60
G298 (kcal/mol) = -78.79
! Template reaction: Intra_Disproportionation ! Flux pairs: S(1218), S(2897); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad_NDe] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_Disproportionation S(1218)=S(2897) 3.898000e+11 0.486 5.464
27000. S(2675) ⇔ S(2855) Intra_R_Add_Exocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+8.9+9.4+9.7
Arrhenius(A=(1.72e+06,'s^-1'), n=1.2, Ea=(17.9912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra] for rate rule [R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_O] Euclidian distance = 1.0 family: Intra_R_Add_Exocyclic""")
H298 (kcal/mol) = -1.37
S298 (cal/mol*K) = -5.71
G298 (kcal/mol) = 0.33
! Template reaction: Intra_R_Add_Exocyclic ! Flux pairs: S(2675), S(2855); ! Estimated using template [R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra] for rate rule [R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_O] ! Euclidian distance = 1.0 ! family: Intra_R_Add_Exocyclic S(2675)=S(2855) 1.720000e+06 1.200 4.300
24475. S(2268) ⇔ S(2541) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+6.9+8.5+9.4
Arrhenius(A=(423178,'s^-1'), n=1.77, Ea=(78.0316,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_SSMS;C_rad_out_2H;Cs_H_out] for rate rule [R5H_SSMS;C_rad_out_2H;Cs_H_out_H/NonDeO] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: intra_H_migration""")
H298 (kcal/mol) = -13.42
S298 (cal/mol*K) = -7.04
G298 (kcal/mol) = -11.33
! Template reaction: intra_H_migration ! Flux pairs: S(2268), S(2541); ! Estimated using template [R5H_SSMS;C_rad_out_2H;Cs_H_out] for rate rule [R5H_SSMS;C_rad_out_2H;Cs_H_out_H/NonDeO] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: intra_H_migration S(2268)=S(2541) 4.231784e+05 1.770 18.650
29800. O2(9) + S(2541) ⇔ S(3151) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.4+7.4+7.5
Arrhenius(A=(3.19343e+07,'m^3/(mol*s)'), n=0.0113737, Ea=(2.96199,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/OneDe;Y_rad] for rate rule [C_rad/H/OneDeO;O2_birad] Euclidian distance = 1.41421356237 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -16.15
S298 (cal/mol*K) = -21.82
G298 (kcal/mol) = -9.65
! Template reaction: R_Recombination ! Flux pairs: S(2541), S(3151); O2(9), S(3151); ! Estimated using template [C_rad/H/OneDe;Y_rad] for rate rule [C_rad/H/OneDeO;O2_birad] ! Euclidian distance = 1.41421356237 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+S(2541)=S(3151) 3.193430e+13 0.011 0.708
29780. H(10) + S(3138) ⇔ S(2541) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+6.1+6.9+7.4
Arrhenius(A=(373000,'cm^3/(mol*s)'), n=2.53, Ea=(20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2834 used for Od_CO-CdH;HJ Exact match found for rate rule [Od_CO-CdH;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -46.24
S298 (cal/mol*K) = -32.16
G298 (kcal/mol) = -36.66
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(3138), S(2541); H(10), S(2541); ! From training reaction 2834 used for Od_CO-CdH;HJ ! Exact match found for rate rule [Od_CO-CdH;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond H(10)+S(3138)=S(2541) 3.730000e+05 2.530 5.000
29798. O2(9) + S(2541) ⇔ HO2(17) + S(3138) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.14418e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 53 used for O2b;O_Csrad Exact match found for rate rule [O2b;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -2.86
S298 (cal/mol*K) = 10.52
G298 (kcal/mol) = -5.99
! Template reaction: Disproportionation ! Flux pairs: S(2541), S(3138); O2(9), HO2(17); ! From training reaction 53 used for O2b;O_Csrad ! Exact match found for rate rule [O2b;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(9)+S(2541)=HO2(17)+S(3138) 1.144180e+13 0.000 0.000
29907. S(3151) ⇔ HO2(17) + S(3138) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.7+5.9+8.1+9.2
Arrhenius(A=(6.813e+10,'s^-1','*|/',10), n=0.493, Ea=(123.219,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""From training reaction 13 used for R2OO_O_HNd Exact match found for rate rule [R2OO_O_HNd] Euclidian distance = 0 family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = 13.30
S298 (cal/mol*K) = 32.34
G298 (kcal/mol) = 3.66
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: S(3151), S(3138); S(3151), HO2(17); ! From training reaction 13 used for R2OO_O_HNd ! Exact match found for rate rule [R2OO_O_HNd] ! Euclidian distance = 0 ! family: HO2_Elimination_from_PeroxyRadical S(3151)=HO2(17)+S(3138) 6.813000e+10 0.493 29.450
29946. HO2(17) + S(2541) ⇔ H2O2(18) + S(3138) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -41.39
S298 (cal/mol*K) = 5.67
G298 (kcal/mol) = -43.08
! Template reaction: Disproportionation ! Flux pairs: S(2541), S(3138); HO2(17), H2O2(18); ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation HO2(17)+S(2541)=H2O2(18)+S(3138) 1.210000e+13 0.000 0.000
30702. C5H7(229) + S(2541) ⇔ C5H8(433) + S(3138) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(3.62e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 59 used for C_rad/H2/Cd;O_Csrad Exact match found for rate rule [C_rad/H2/Cd;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -33.75
S298 (cal/mol*K) = 5.51
G298 (kcal/mol) = -35.40
! Template reaction: Disproportionation ! Flux pairs: S(2541), S(3138); C5H7(229), C5H8(433); ! From training reaction 59 used for C_rad/H2/Cd;O_Csrad ! Exact match found for rate rule [C_rad/H2/Cd;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C5H7(229)+S(2541)=C5H8(433)+S(3138) 3.620000e+13 0.000 0.000
31477. S(1364) + S(2541) ⇔ S(1405) + S(3138) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -41.95
S298 (cal/mol*K) = 4.55
G298 (kcal/mol) = -43.31
! Template reaction: Disproportionation ! Flux pairs: S(2541), S(3138); S(1364), S(1405); ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(1364)+S(2541)=S(1405)+S(3138) 1.210000e+13 0.000 0.000
32377. OH(12) + S(2541) ⇔ H2O(14) + S(3138) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 65 used for O_pri_rad;O_Csrad Exact match found for rate rule [O_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -72.56
S298 (cal/mol*K) = 5.97
G298 (kcal/mol) = -74.33
! Template reaction: Disproportionation ! From training reaction 65 used for O_pri_rad;O_Csrad ! Exact match found for rate rule [O_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation OH(12)+S(2541)=H2O(14)+S(3138) 2.410000e+13 0.000 0.000
32414. C7H9(43) + S(2541) ⇔ C7H10(1) + S(3138) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.6781e+06,'m^3/(mol*s)'), n=0, Ea=(-1.1506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;O_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -31.71
S298 (cal/mol*K) = -11.04
G298 (kcal/mol) = -28.42
! Template reaction: Disproportionation ! Estimated using average of templates [C_sec_rad;O_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H9(43)+S(2541)=C7H10(1)+S(3138) 2.678096e+12 0.000 -0.275
32440. CH3(23) + S(2541) ⇔ CH4(4) + S(3138) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.4
Arrhenius(A=(1.69258e+07,'m^3/(mol*s)'), n=-0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -58.75
S298 (cal/mol*K) = 2.94
G298 (kcal/mol) = -59.63
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CH3(23)+S(2541)=CH4(4)+S(3138) 1.692576e+13 -0.250 0.000
32574. C7H9(128) + S(2541) ⇔ C7H10(144) + S(3138) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.6781e+06,'m^3/(mol*s)'), n=0, Ea=(-1.1506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;O_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -39.35
S298 (cal/mol*K) = 8.58
G298 (kcal/mol) = -41.91
! Template reaction: Disproportionation ! Estimated using average of templates [C_sec_rad;O_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H9(128)+S(2541)=C7H10(144)+S(3138) 2.678096e+12 0.000 -0.275
32580. C7H9(43) + S(2541) ⇔ C7H10(144) + S(3138) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/TwoDe;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -29.75
S298 (cal/mol*K) = 8.82
G298 (kcal/mol) = -32.38
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/TwoDe;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation C7H9(43)+S(2541)=C7H10(144)+S(3138) 2.350000e+12 0.000 0.000
32684. S(150) + S(2541) ⇔ S(213) + S(3138) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -41.95
S298 (cal/mol*K) = 4.55
G298 (kcal/mol) = -43.31
! Template reaction: Disproportionation ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(150)+S(2541)=S(213)+S(3138) 1.210000e+13 0.000 0.000
33034. S(1006) + S(2541) ⇔ S(1095) + S(3138) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.70766e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -39.34
S298 (cal/mol*K) = 3.98
G298 (kcal/mol) = -40.53
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation S(1006)+S(2541)=S(1095)+S(3138) 1.707659e+13 0.000 0.000
10934. OH(12) + C5H7(229) ⇔ S(1223) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.54e+14,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(400,'K'), comment="""Estimated using template [C_pri_rad;O_pri_rad] for rate rule [C_rad/H2/Cd;O_pri_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -72.84
S298 (cal/mol*K) = -31.63
G298 (kcal/mol) = -63.41
! Template reaction: R_Recombination ! Flux pairs: C5H7(229), S(1223); OH(12), S(1223); ! Estimated using template [C_pri_rad;O_pri_rad] for rate rule [C_rad/H2/Cd;O_pri_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination OH(12)+C5H7(229)=S(1223) 1.540000e+14 0.000 0.000
19321. O(11) + S(1223) ⇔ OH(12) + C5H7O(620) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.4+5.8+6.0
Arrhenius(A=(3.7e+12,'cm^3/(mol*s)'), n=0, Ea=(22.1961,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 194 used for O/H/NonDeC;O_atom_triplet Exact match found for rate rule [O/H/NonDeC;O_atom_triplet] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = 3.09
S298 (cal/mol*K) = 6.35
G298 (kcal/mol) = 1.20
! Template reaction: H_Abstraction ! Flux pairs: S(1223), C5H7O(620); O(11), OH(12); ! From training reaction 194 used for O/H/NonDeC;O_atom_triplet ! Exact match found for rate rule [O/H/NonDeC;O_atom_triplet] ! Euclidian distance = 0 ! family: H_Abstraction O(11)+S(1223)=OH(12)+C5H7O(620) 3.700000e+12 0.000 5.305
19330. OH(12) + S(1223) ⇔ H2O(14) + C5H7O(620) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+5.7+6.0+6.2
Arrhenius(A=(2.7e+07,'cm^3/(mol*s)'), n=1.4434, Ea=(0.472792,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 196 used for O/H/NonDeC;O_pri_rad Exact match found for rate rule [O/H/NonDeC;O_pri_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -12.95
S298 (cal/mol*K) = 2.11
G298 (kcal/mol) = -13.58
! Template reaction: H_Abstraction ! Flux pairs: S(1223), C5H7O(620); OH(12), H2O(14); ! From training reaction 196 used for O/H/NonDeC;O_pri_rad ! Exact match found for rate rule [O/H/NonDeC;O_pri_rad] ! Euclidian distance = 0 ! family: H_Abstraction OH(12)+S(1223)=H2O(14)+C5H7O(620) 2.700000e+07 1.443 0.113
19344. HO2(17) + C5H7O(620) ⇔ O2(9) + S(1223) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.1+5.1+5.1
Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 200 used for Orad_O_H;O_rad/NonDeC Exact match found for rate rule [Orad_O_H;O_rad/NonDeC] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -56.75
S298 (cal/mol*K) = -6.66
G298 (kcal/mol) = -54.77
! Template reaction: H_Abstraction ! Flux pairs: C5H7O(620), S(1223); HO2(17), O2(9); ! From training reaction 200 used for Orad_O_H;O_rad/NonDeC ! Exact match found for rate rule [Orad_O_H;O_rad/NonDeC] ! Euclidian distance = 0 ! family: H_Abstraction HO2(17)+C5H7O(620)=O2(9)+S(1223) 1.400000e+11 0.000 0.000
19358. HO2(17) + S(1223) ⇔ H2O2(18) + C5H7O(620) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.3+1.0+3.2+4.4
Arrhenius(A=(0.0015,'cm^3/(mol*s)'), n=4.61, Ea=(76.2435,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 198 used for O/H/NonDeC;O_rad/NonDeO Exact match found for rate rule [O/H/NonDeC;O_rad/NonDeO] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = 18.22
S298 (cal/mol*K) = 1.81
G298 (kcal/mol) = 17.68
! Template reaction: H_Abstraction ! Flux pairs: S(1223), C5H7O(620); HO2(17), H2O2(18); ! From training reaction 198 used for O/H/NonDeC;O_rad/NonDeO ! Exact match found for rate rule [O/H/NonDeC;O_rad/NonDeO] ! Euclidian distance = 0 ! family: H_Abstraction HO2(17)+S(1223)=H2O2(18)+C5H7O(620) 1.500000e-03 4.610 18.223
19386. C7H10(1) + C5H7O(620) ⇔ C7H9(43) + S(1223) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.3+4.7+5.5
Arrhenius(A=(2.36124e-09,'m^3/(mol*s)'), n=4.52075, Ea=(30.8528,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/CdCs;O_sec_rad] for rate rule [C/H2/CdCs;O_rad/NonDeC] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -27.90
S298 (cal/mol*K) = 14.90
G298 (kcal/mol) = -32.34
! Template reaction: H_Abstraction ! Flux pairs: C5H7O(620), S(1223); C7H10(1), C7H9(43); ! Estimated using template [C/H2/CdCs;O_sec_rad] for rate rule [C/H2/CdCs;O_rad/NonDeC] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(1)+C5H7O(620)=C7H9(43)+S(1223) 2.361238e-03 4.521 7.374
19396. CH4(4) + C5H7O(620) ⇔ CH3(23) + S(1223) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+4.6+5.9+6.7
Arrhenius(A=(0.00062,'cm^3/(mol*s)'), n=5, Ea=(23.3467,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 322 used for C_methane;O_rad/NonDeC Exact match found for rate rule [C_methane;O_rad/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -0.86
S298 (cal/mol*K) = 0.92
G298 (kcal/mol) = -1.13
! Template reaction: H_Abstraction ! Flux pairs: C5H7O(620), S(1223); CH4(4), CH3(23); ! From training reaction 322 used for C_methane;O_rad/NonDeC ! Exact match found for rate rule [C_methane;O_rad/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction CH4(4)+C5H7O(620)=CH3(23)+S(1223) 6.200000e-04 5.000 5.580
19463. C7H9(43) + C5H7O(620) ⇔ C7H8(135) + S(1223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -57.79
S298 (cal/mol*K) = 0.92
G298 (kcal/mol) = -58.06
! Template reaction: Disproportionation ! Flux pairs: C7H9(43), C7H8(135); C5H7O(620), S(1223); ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(43)+C5H7O(620)=C7H8(135)+S(1223) 9.640000e+13 0.000 0.000
19614. C7H10(144) + C5H7O(620) ⇔ C7H9(128) + S(1223) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.3+4.7+5.5
Arrhenius(A=(2.36124e-09,'m^3/(mol*s)'), n=4.52075, Ea=(30.8528,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/CdCs;O_sec_rad] for rate rule [C/H2/CdCs;O_rad/NonDeC] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -20.26
S298 (cal/mol*K) = -4.72
G298 (kcal/mol) = -18.85
! Template reaction: H_Abstraction ! Flux pairs: C5H7O(620), S(1223); C7H10(144), C7H9(128); ! Estimated using template [C/H2/CdCs;O_sec_rad] for rate rule [C/H2/CdCs;O_rad/NonDeC] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(144)+C5H7O(620)=C7H9(128)+S(1223) 2.361238e-03 4.521 7.374
19615. C7H10(144) + C5H7O(620) ⇔ C7H9(43) + S(1223) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.2+3.8+4.1
Arrhenius(A=(1.1e+11,'cm^3/(mol*s)'), n=0, Ea=(36.0818,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_sec;O_rad/NonDeC] for rate rule [C/H2/CdCd;O_rad/NonDeC] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -29.86
S298 (cal/mol*K) = -4.96
G298 (kcal/mol) = -28.38
! Template reaction: H_Abstraction ! Flux pairs: C5H7O(620), S(1223); C7H10(144), C7H9(43); ! Estimated using template [C_sec;O_rad/NonDeC] for rate rule [C/H2/CdCd;O_rad/NonDeC] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H10(144)+C5H7O(620)=C7H9(43)+S(1223) 1.100000e+11 0.000 8.624
19695. S(213) + C5H7O(620) ⇔ S(150) + S(1223) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.5+1.6+3.3+4.2
Arrhenius(A=(4.33128e-06,'m^3/(mol*s)'), n=3.36833, Ea=(59.7445,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/NonDeO;O_sec_rad] for rate rule [O/H/NonDeO;O_rad/NonDeC] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -17.66
S298 (cal/mol*K) = -0.69
G298 (kcal/mol) = -17.45
! Template reaction: H_Abstraction ! Flux pairs: C5H7O(620), S(1223); S(213), S(150); ! Estimated using template [O/H/NonDeO;O_sec_rad] for rate rule [O/H/NonDeO;O_rad/NonDeC] ! Euclidian distance = 1.0 ! family: H_Abstraction S(213)+C5H7O(620)=S(150)+S(1223) 4.331279e+00 3.368 14.279
19860. C5H8(433) + C5H7O(620) ⇔ C5H7(229) + S(1223) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+5.0+5.8+6.3
Arrhenius(A=(7.90185e-07,'m^3/(mol*s)'), n=3.82, Ea=(6.81992,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd;O_rad/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -25.86
S298 (cal/mol*K) = -1.65
G298 (kcal/mol) = -25.36
! Template reaction: H_Abstraction ! Flux pairs: C5H7O(620), S(1223); C5H8(433), C5H7(229); ! Estimated using an average for rate rule [C/H3/Cd;O_rad/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction C5H8(433)+C5H7O(620)=C5H7(229)+S(1223) 7.901854e-01 3.820 1.630
20036. S(1006) + C5H7O(620) ⇔ S(1046) + S(1223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H/NdNd_Csrad] for rate rule [O_rad/NonDeC;C/H/NdNd_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -64.03
S298 (cal/mol*K) = -4.16
G298 (kcal/mol) = -62.79
! Template reaction: Disproportionation ! Flux pairs: S(1006), S(1046); C5H7O(620), S(1223); ! Estimated using template [O_rad;C/H/NdNd_Csrad] for rate rule [O_rad/NonDeC;C/H/NdNd_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation S(1006)+C5H7O(620)=S(1046)+S(1223) 1.210000e+13 0.000 0.000
20080. S(1095) + C5H7O(620) ⇔ S(1006) + S(1223) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.1+6.5+6.7
Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-1.046,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O/H/OneDeC;O_rad] for rate rule [O/H/OneDeC;O_rad/NonDeC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -20.27
S298 (cal/mol*K) = -0.12
G298 (kcal/mol) = -20.23
! Template reaction: H_Abstraction ! Flux pairs: C5H7O(620), S(1223); S(1095), S(1006); ! Estimated using template [O/H/OneDeC;O_rad] for rate rule [O/H/OneDeC;O_rad/NonDeC] ! Euclidian distance = 2.0 ! family: H_Abstraction S(1095)+C5H7O(620)=S(1006)+S(1223) 1.200000e+06 2.000 -0.250
20200. C5H7O(620) + S(1405) ⇔ S(1364) + S(1223) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.5+1.6+3.3+4.2
Arrhenius(A=(4.33128e-06,'m^3/(mol*s)'), n=3.36833, Ea=(59.7445,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/NonDeO;O_sec_rad] for rate rule [ROOH_pri;O_rad/NonDeC] Euclidian distance = 1.41421356237 family: H_Abstraction""")
H298 (kcal/mol) = -17.66
S298 (cal/mol*K) = -0.69
G298 (kcal/mol) = -17.45
! Template reaction: H_Abstraction ! Flux pairs: C5H7O(620), S(1223); S(1405), S(1364); ! Estimated using template [O/H/NonDeO;O_sec_rad] for rate rule [ROOH_pri;O_rad/NonDeC] ! Euclidian distance = 1.41421356237 ! family: H_Abstraction C5H7O(620)+S(1405)=S(1364)+S(1223) 4.331279e+00 3.368 14.279
20294. C5H7O(620) + S(446) ⇔ S(458) + S(1223) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.5+1.6+3.3+4.2
Arrhenius(A=(4.33128e-06,'m^3/(mol*s)'), n=3.36833, Ea=(59.7445,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/NonDeO;O_sec_rad] for rate rule [O/H/NonDeO;O_rad/NonDeC] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -17.66
S298 (cal/mol*K) = -0.69
G298 (kcal/mol) = -17.45
! Template reaction: H_Abstraction ! Flux pairs: C5H7O(620), S(1223); S(446), S(458); ! Estimated using template [O/H/NonDeO;O_sec_rad] for rate rule [O/H/NonDeO;O_rad/NonDeC] ! Euclidian distance = 1.0 ! family: H_Abstraction C5H7O(620)+S(446)=S(458)+S(1223) 4.331279e+00 3.368 14.279
20423. OH(12) + S(1223) ⇔ H2O(14) + S(1968) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.6+5.1+6.0
Arrhenius(A=(3.32322e-07,'m^3/(mol*s)'), n=4.1276, Ea=(43.5192,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd/H/Cd;Y_rad] for rate rule [Cd/H/Cd;O_pri_rad] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -24.20
S298 (cal/mol*K) = -1.32
G298 (kcal/mol) = -23.81
! Template reaction: H_Abstraction ! Flux pairs: S(1223), S(1968); OH(12), H2O(14); ! Estimated using template [Cd/H/Cd;Y_rad] for rate rule [Cd/H/Cd;O_pri_rad] ! Euclidian distance = 2.0 ! family: H_Abstraction OH(12)+S(1223)=H2O(14)+S(1968) 3.323221e-01 4.128 10.401
20472. HO2(17) + S(1968) ⇔ O2(9) + S(1223) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+2.5+4.0+4.9
Arrhenius(A=(2.54727e-08,'m^3/(mol*s)'), n=4.12615, Ea=(43.1886,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;Cd_rad/Cd] for rate rule [Orad_O_H;Cd_rad/Cd] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -45.50
S298 (cal/mol*K) = -3.23
G298 (kcal/mol) = -44.54
! Template reaction: H_Abstraction ! Flux pairs: S(1968), S(1223); HO2(17), O2(9); ! Estimated using template [X_H;Cd_rad/Cd] for rate rule [Orad_O_H;Cd_rad/Cd] ! Euclidian distance = 2.0 ! family: H_Abstraction HO2(17)+S(1968)=O2(9)+S(1223) 2.547266e-02 4.126 10.322
20488. H2O2(18) + S(1968) ⇔ HO2(17) + S(1223) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+5.9+6.2
Arrhenius(A=(8.75e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H2O2;Cd_sec_rad] for rate rule [H2O2;Cd_rad/Cd] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -6.97
S298 (cal/mol*K) = 1.62
G298 (kcal/mol) = -7.45
! Template reaction: H_Abstraction ! Flux pairs: S(1968), S(1223); H2O2(18), HO2(17); ! Estimated using template [H2O2;Cd_sec_rad] for rate rule [H2O2;Cd_rad/Cd] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2O2(18)+S(1968)=HO2(17)+S(1223) 8.750000e-01 3.590 -4.030
20564. C7H9(43) + S(1223) ⇔ C7H10(1) + S(1968) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.7+0.6+3.0+4.4
Arrhenius(A=(0.0354,'cm^3/(mol*s)'), n=4.34, Ea=(95.3952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 1653 used for Cd/H/Cd;C_rad/H/CdCs Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = 16.64
S298 (cal/mol*K) = -18.33
G298 (kcal/mol) = 22.11
! Template reaction: H_Abstraction ! Flux pairs: S(1223), S(1968); C7H9(43), C7H10(1); ! From training reaction 1653 used for Cd/H/Cd;C_rad/H/CdCs ! Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H9(43)+S(1223)=C7H10(1)+S(1968) 3.540000e-02 4.340 22.800
20584. CH3(23) + S(1223) ⇔ CH4(4) + S(1968) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.8+4.3+5.2
Arrhenius(A=(0.00864,'cm^3/(mol*s)'), n=4.34, Ea=(41.1287,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 1648 used for Cd/H/Cd;C_methyl Exact match found for rate rule [Cd/H/Cd;C_methyl] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -10.39
S298 (cal/mol*K) = -4.34
G298 (kcal/mol) = -9.10
! Template reaction: H_Abstraction ! Flux pairs: S(1223), S(1968); CH3(23), CH4(4); ! From training reaction 1648 used for Cd/H/Cd;C_methyl ! Exact match found for rate rule [Cd/H/Cd;C_methyl] ! Euclidian distance = 0 ! family: H_Abstraction CH3(23)+S(1223)=CH4(4)+S(1968) 8.640000e-03 4.340 9.830
20783. C7H9(43) + S(1968) ⇔ C7H8(135) + S(1223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.84e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;C/H2/Nd_Csrad] for rate rule [Cd_rad/OneDe;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -46.54
S298 (cal/mol*K) = 4.35
G298 (kcal/mol) = -47.83
! Template reaction: Disproportionation ! Flux pairs: C7H9(43), C7H8(135); S(1968), S(1223); ! Estimated using template [Cd_rad;C/H2/Nd_Csrad] for rate rule [Cd_rad/OneDe;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(43)+S(1968)=C7H8(135)+S(1223) 4.840000e+12 0.000 0.000
21173. C7H9(128) + S(1223) ⇔ C7H10(144) + S(1968) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.7+0.6+3.0+4.4
Arrhenius(A=(0.0354,'cm^3/(mol*s)'), n=4.34, Ea=(95.3952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 1653 used for Cd/H/Cd;C_rad/H/CdCs Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = 9.00
S298 (cal/mol*K) = 1.29
G298 (kcal/mol) = 8.62
! Template reaction: H_Abstraction ! Flux pairs: S(1223), S(1968); C7H9(128), C7H10(144); ! From training reaction 1653 used for Cd/H/Cd;C_rad/H/CdCs ! Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H9(128)+S(1223)=C7H10(144)+S(1968) 3.540000e-02 4.340 22.800
21174. C7H10(144) + S(1968) ⇔ C7H9(43) + S(1223) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.0+5.1+5.8
Arrhenius(A=(0.01054,'cm^3/(mol*s)'), n=4.34, Ea=(20.0832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 1145 used for C/H2/CdCd;Cd_rad/Cd Exact match found for rate rule [C/H2/CdCd;Cd_rad/Cd] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -18.60
S298 (cal/mol*K) = -1.53
G298 (kcal/mol) = -18.15
! Template reaction: H_Abstraction ! Flux pairs: S(1968), S(1223); C7H10(144), C7H9(43); ! From training reaction 1145 used for C/H2/CdCd;Cd_rad/Cd ! Exact match found for rate rule [C/H2/CdCd;Cd_rad/Cd] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H10(144)+S(1968)=C7H9(43)+S(1223) 1.054000e-02 4.340 4.800
21338. S(213) + S(1968) ⇔ S(150) + S(1223) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/Cd] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -6.40
S298 (cal/mol*K) = 2.74
G298 (kcal/mol) = -7.22
! Template reaction: H_Abstraction ! Flux pairs: S(1968), S(1223); S(213), S(150); ! Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/Cd] ! Euclidian distance = 2.0 ! family: H_Abstraction S(213)+S(1968)=S(150)+S(1223) 4.375000e-01 3.590 -4.030
21517. C5H7(229) + S(1223) ⇔ C5H8(433) + S(1968) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.8+1.1+3.4+4.7
Arrhenius(A=(0.0468,'cm^3/(mol*s)'), n=4.34, Ea=(87.864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 1652 used for Cd/H/Cd;C_rad/H2/Cd\H_Cd\H2 Exact match found for rate rule [Cd/H/Cd;C_rad/H2/Cd\H_Cd\H2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = 14.60
S298 (cal/mol*K) = -1.77
G298 (kcal/mol) = 15.13
! Template reaction: H_Abstraction ! Flux pairs: S(1223), S(1968); C5H7(229), C5H8(433); ! From training reaction 1652 used for Cd/H/Cd;C_rad/H2/Cd\H_Cd\H2 ! Exact match found for rate rule [Cd/H/Cd;C_rad/H2/Cd\H_Cd\H2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C5H7(229)+S(1223)=C5H8(433)+S(1968) 4.680000e-02 4.340 21.000
21634. S(1006) + S(1968) ⇔ S(1046) + S(1223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+5.9+5.9
Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;C/H/NdNd_Csrad] for rate rule [Cd_rad/OneDe;C/H/NdNd_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -52.78
S298 (cal/mol*K) = -0.74
G298 (kcal/mol) = -52.56
! Template reaction: Disproportionation ! Flux pairs: S(1006), S(1046); S(1968), S(1223); ! Estimated using template [Cd_rad;C/H/NdNd_Csrad] for rate rule [Cd_rad/OneDe;C/H/NdNd_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation S(1006)+S(1968)=S(1046)+S(1223) 8.430000e+11 0.000 0.000
21934. S(1095) + S(1968) ⇔ S(1006) + S(1223) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/Cd] Euclidian distance = 2.82842712475 family: H_Abstraction""")
H298 (kcal/mol) = -9.02
S298 (cal/mol*K) = 3.31
G298 (kcal/mol) = -10.00
! Template reaction: H_Abstraction ! Flux pairs: S(1968), S(1223); S(1095), S(1006); ! Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/Cd] ! Euclidian distance = 2.82842712475 ! family: H_Abstraction S(1095)+S(1968)=S(1006)+S(1223) 4.375000e-01 3.590 -4.030
22285. S(1405) + S(1968) ⇔ S(1364) + S(1223) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [ROOH_pri;Cd_rad/Cd] Euclidian distance = 2.2360679775 family: H_Abstraction""")
H298 (kcal/mol) = -6.40
S298 (cal/mol*K) = 2.74
G298 (kcal/mol) = -7.22
! Template reaction: H_Abstraction ! Flux pairs: S(1968), S(1223); S(1405), S(1364); ! Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [ROOH_pri;Cd_rad/Cd] ! Euclidian distance = 2.2360679775 ! family: H_Abstraction S(1405)+S(1968)=S(1364)+S(1223) 4.375000e-01 3.590 -4.030
22533. S(333) + S(1968) ⇔ S(334) + S(1223) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/Cd] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -6.40
S298 (cal/mol*K) = 2.74
G298 (kcal/mol) = -7.22
! Template reaction: H_Abstraction ! Flux pairs: S(1968), S(1223); S(333), S(334); ! Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/Cd] ! Euclidian distance = 2.0 ! family: H_Abstraction S(333)+S(1968)=S(334)+S(1223) 4.375000e-01 3.590 -4.030
22620. S(446) + S(1968) ⇔ S(458) + S(1223) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/Cd] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -6.40
S298 (cal/mol*K) = 2.74
G298 (kcal/mol) = -7.22
! Template reaction: H_Abstraction ! Flux pairs: S(1968), S(1223); S(446), S(458); ! Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/Cd] ! Euclidian distance = 2.0 ! family: H_Abstraction S(446)+S(1968)=S(458)+S(1223) 4.375000e-01 3.590 -4.030
33262. H(10) + C5H7O(620) ⇔ S(1223) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.3+7.4+7.5
Arrhenius(A=(8.85448e+06,'m^3/(mol*s)'), n=0.215594, Ea=(6.38946,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;O_rad/NonDe] + [H_rad;O_sec_rad] for rate rule [H_rad;O_rad/NonDe] Euclidian distance = 1.0 family: R_Recombination""")
H298 (kcal/mol) = -105.85
S298 (cal/mol*K) = -28.30
G298 (kcal/mol) = -97.42
! Template reaction: R_Recombination ! Flux pairs: H(10), S(1223); C5H7O(620), S(1223); ! Estimated using average of templates [Y_rad;O_rad/NonDe] + [H_rad;O_sec_rad] for rate rule [H_rad;O_rad/NonDe] ! Euclidian distance = 1.0 ! family: R_Recombination H(10)+C5H7O(620)=S(1223) 8.854475e+12 0.216 1.527
33268. H(10) + S(1968) ⇔ S(1223) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+8.1+8.2+8.2
Arrhenius(A=(6.117e+14,'cm^3/(mol*s)'), n=-0.152, Ea=(4.19655,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 49 used for Cd_rad/Cd;H_rad Exact match found for rate rule [Cd_rad/Cd;H_rad] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -94.60
S298 (cal/mol*K) = -24.87
G298 (kcal/mol) = -87.19
! Template reaction: R_Recombination ! Flux pairs: S(1968), S(1223); H(10), S(1223); ! From training reaction 49 used for Cd_rad/Cd;H_rad ! Exact match found for rate rule [Cd_rad/Cd;H_rad] ! Euclidian distance = 0 ! family: R_Recombination H(10)+S(1968)=S(1223) 6.117000e+14 -0.152 1.003
33290. O(11) + S(2541) ⇔ OH(12) + S(3138) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.04e+13,'cm^3/(mol*s)','+|-',3.01e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 54 used for O_atom_triplet;O_Csrad Exact match found for rate rule [O_atom_triplet;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -56.52
S298 (cal/mol*K) = 10.21
G298 (kcal/mol) = -59.56
! Template reaction: Disproportionation ! From training reaction 54 used for O_atom_triplet;O_Csrad ! Exact match found for rate rule [O_atom_triplet;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation O(11)+S(2541)=OH(12)+S(3138) 9.040000e+13 0.000 0.000
33363. C7H11(60) + S(1968) ⇔ C7H10(1) + S(1223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.84e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;C/H2/Nd_Csrad] for rate rule [Cd_rad/OneDe;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -51.38
S298 (cal/mol*K) = -15.35
G298 (kcal/mol) = -46.80
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;C/H2/Nd_Csrad] for rate rule [Cd_rad/OneDe;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H11(60)+S(1968)=C7H10(1)+S(1223) 4.840000e+12 0.000 0.000
33366. C7H11(60) + C5H7O(620) ⇔ C7H10(1) + S(1223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -62.63
S298 (cal/mol*K) = -18.78
G298 (kcal/mol) = -57.03
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H11(60)+C5H7O(620)=C7H10(1)+S(1223) 9.640000e+13 0.000 0.000
33647. C7H11(142) + S(1968) ⇔ C7H10(98) + S(1223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;C/H2/Nd_Csrad] for rate rule [Cd_rad/OneDe;C/H2/Nd_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -61.05
S298 (cal/mol*K) = -2.56
G298 (kcal/mol) = -60.28
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;C/H2/Nd_Csrad] for rate rule [Cd_rad/OneDe;C/H2/Nd_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H11(142)+S(1968)=C7H10(98)+S(1223) 2.420000e+12 0.000 0.000
33650. C7H11(142) + C5H7O(620) ⇔ C7H10(98) + S(1223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -72.30
S298 (cal/mol*K) = -5.99
G298 (kcal/mol) = -70.51
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H11(142)+C5H7O(620)=C7H10(98)+S(1223) 4.820000e+13 0.000 0.000
33731. C7H9(128) + S(1968) ⇔ C7H8(135) + S(1223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.84e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;Cpri_Rrad] for rate rule [Cd_rad/OneDe;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.60555127546 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -56.14
S298 (cal/mol*K) = 4.11
G298 (kcal/mol) = -57.36
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;Cpri_Rrad] for rate rule [Cd_rad/OneDe;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.60555127546 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(128)+S(1968)=C7H8(135)+S(1223) 4.840000e+12 0.000 0.000
33734. C7H9(128) + C5H7O(620) ⇔ C7H8(135) + S(1223) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeC;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.60555127546 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -67.39
S298 (cal/mol*K) = 0.68
G298 (kcal/mol) = -67.59
! Template reaction: Disproportionation ! Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeC;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.60555127546 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(128)+C5H7O(620)=C7H8(135)+S(1223) 9.640000e+13 0.000 0.000
34579. S(458) + S(2541) ⇔ S(446) + S(3138) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -41.95
S298 (cal/mol*K) = 4.55
G298 (kcal/mol) = -43.31
! Template reaction: Disproportionation ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(458)+S(2541)=S(446)+S(3138) 1.210000e+13 0.000 0.000
35052. S(1968) + S(2541) ⇔ S(1223) + S(3138) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;O_Csrad] for rate rule [Cd_rad/OneDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -48.36
S298 (cal/mol*K) = 7.29
G298 (kcal/mol) = -50.53
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;O_Csrad] for rate rule [Cd_rad/OneDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation S(1968)+S(2541)=S(1223)+S(3138) 3.010000e+13 0.000 0.000
35055. C5H7O(620) + S(2541) ⇔ S(1223) + S(3138) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -59.61
S298 (cal/mol*K) = 3.86
G298 (kcal/mol) = -60.76
! Template reaction: Disproportionation ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C5H7O(620)+S(2541)=S(1223)+S(3138) 2.410000e+13 0.000 0.000
13330. O(11) + S(1380) ⇔ S(1364) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.5+7.7+7.7
Arrhenius(A=(54738.4,'m^3/(mol*s)'), n=0.884925, Ea=(-2.91916,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 3 used for O_rad/NonDe;O_birad Exact match found for rate rule [O_rad/NonDe;O_birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -59.43
S298 (cal/mol*K) = -32.73
G298 (kcal/mol) = -49.68
! Template reaction: Birad_R_Recombination ! Flux pairs: S(1380), S(1364); O(11), S(1364); ! From training reaction 3 used for O_rad/NonDe;O_birad ! Exact match found for rate rule [O_rad/NonDe;O_birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination O(11)+S(1380)=S(1364) 5.473844e+10 0.885 -0.698
14730. OH(12) + S(1380) ⇔ S(1405) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 103 used for O_pri_rad;O_rad/NonDe Exact match found for rate rule [O_pri_rad;O_rad/NonDe] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -44.87
S298 (cal/mol*K) = -38.39
G298 (kcal/mol) = -33.43
! Template reaction: R_Recombination ! Flux pairs: OH(12), S(1405); S(1380), S(1405); ! From training reaction 103 used for O_pri_rad;O_rad/NonDe ! Exact match found for rate rule [O_pri_rad;O_rad/NonDe] ! Euclidian distance = 0 ! family: R_Recombination OH(12)+S(1380)=S(1405) 2.000000e+13 0.000 0.000
35197. C2H2(5) + C5H7O(620) ⇔ S(1380) Diels_alder_addition
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.9-3.8-1.2+0.2
Arrhenius(A=(2.44e-07,'m^3/(mol*s)'), n=2.98, Ea=(117.57,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [diene_out;diene_in_2H;yne] for rate rule [diene_out;diene_in_2H;yne_unsub_unsub] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Diels_alder_addition""")
H298 (kcal/mol) = -54.90
S298 (cal/mol*K) = -42.72
G298 (kcal/mol) = -42.17
! Template reaction: Diels_alder_addition ! Flux pairs: C2H2(5), S(1380); C5H7O(620), S(1380); ! Estimated using template [diene_out;diene_in_2H;yne] for rate rule [diene_out;diene_in_2H;yne_unsub_unsub] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Diels_alder_addition C2H2(5)+C5H7O(620)=S(1380) 2.440000e-01 2.980 28.100
35198. C7H9(1304) + O(11) ⇔ S(1380) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.5-0.7+2.4+4.0
Arrhenius(A=(41578.4,'m^3/(mol*s)'), n=1.09561, Ea=(163.888,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H2/Cs;O_birad] Euclidian distance = 3.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -92.29
S298 (cal/mol*K) = -30.54
G298 (kcal/mol) = -83.18
! Template reaction: Birad_R_Recombination ! Flux pairs: C7H9(1304), S(1380); O(11), S(1380); ! Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H2/Cs;O_birad] ! Euclidian distance = 3.0 ! family: Birad_R_Recombination C7H9(1304)+O(11)=S(1380) 4.157836e+10 1.096 39.170
35571. S(1006) + S(334) ⇔ S(148) + S(1046) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(2.56e+13,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;C/H/NdNd_Csrad] for rate rule [C_rad/H/OneDeC;C/H/NdNd_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -27.74
S298 (cal/mol*K) = -0.68
G298 (kcal/mol) = -27.54
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;C/H/NdNd_Csrad] for rate rule [C_rad/H/OneDeC;C/H/NdNd_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation S(1006)+S(334)=S(148)+S(1046) 2.560000e+13 -0.350 0.000
17417. C6H7(1346) + OH(12) ⇔ H2O(14) + C6H6(1488) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;Cpri_Rrad] for rate rule [O_pri_rad;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -95.27
S298 (cal/mol*K) = -6.95
G298 (kcal/mol) = -93.20
! Template reaction: Disproportionation ! Flux pairs: OH(12), H2O(14); C6H7(1346), C6H6(1488); ! Estimated using template [O_pri_rad;Cpri_Rrad] for rate rule [O_pri_rad;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C6H7(1346)+OH(12)=H2O(14)+C6H6(1488) 4.820000e+13 0.000 0.000
17418. C6H7(1346) + HO2(17) ⇔ H2O2(18) + C6H6(1488) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.60555127546 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -64.10
S298 (cal/mol*K) = -7.25
G298 (kcal/mol) = -61.94
! Template reaction: Disproportionation ! Flux pairs: HO2(17), H2O2(18); C6H7(1346), C6H6(1488); ! Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.60555127546 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C6H7(1346)+HO2(17)=H2O2(18)+C6H6(1488) 4.820000e+13 0.000 0.000
17485. C6H7(1346) + C7H9(128) ⇔ C7H10(144) + C6H6(1488) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.5
Arrhenius(A=(3.052e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -62.06
S298 (cal/mol*K) = -4.34
G298 (kcal/mol) = -60.77
! Template reaction: Disproportionation ! Flux pairs: C7H9(128), C6H6(1488); C6H7(1346), C7H10(144); ! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C6H7(1346)+C7H9(128)=C7H10(144)+C6H6(1488) 3.052000e+12 0.000 -0.550
17486. C7H9(43) + C6H7(1346) ⇔ C7H10(144) + C6H6(1488) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.5+6.5+6.5
Arrhenius(A=(3.88e+12,'cm^3/(mol*s)'), n=0, Ea=(1.50624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/TwoDe;Cpri_Rrad] for rate rule [C_rad/H/TwoDe;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -52.46
S298 (cal/mol*K) = -4.10
G298 (kcal/mol) = -51.24
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/TwoDe;Cpri_Rrad] for rate rule [C_rad/H/TwoDe;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H9(43)+C6H7(1346)=C7H10(144)+C6H6(1488) 3.880000e+12 0.000 0.360
17549. C6H7(1346) + C5H7(229) ⇔ C5H8(433) + C6H6(1488) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.8e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cd;Cpri_Rrad] for rate rule [C_rad/H2/Cd;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -56.46
S298 (cal/mol*K) = -7.40
G298 (kcal/mol) = -54.26
! Template reaction: Disproportionation ! Flux pairs: C5H7(229), C6H6(1488); C6H7(1346), C5H8(433); ! Estimated using template [C_rad/H2/Cd;Cpri_Rrad] for rate rule [C_rad/H2/Cd;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C6H7(1346)+C5H7(229)=C5H8(433)+C6H6(1488) 5.800000e+12 0.000 -0.130
17632. C6H7(1346) + O(11) ⇔ OH(12) + C6H6(1488) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+4.3+4.3+4.3
Arrhenius(A=(20000,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [O_atom_triplet;C/H2/De_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -79.23
S298 (cal/mol*K) = -2.71
G298 (kcal/mol) = -78.42
! Template reaction: Disproportionation ! Flux pairs: O(11), OH(12); C6H7(1346), C6H6(1488); ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [O_atom_triplet;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C6H7(1346)+O(11)=OH(12)+C6H6(1488) 2.000000e+10 0.000 0.000
17639. O2(9) + C6H7(1346) ⇔ HO2(17) + C6H6(1488) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+4.6+4.6+4.6
Arrhenius(A=(4e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O2b;C/H2/De_Csrad] for rate rule [O2b;C/H2/De_Csrad/H/Cd] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -25.57
S298 (cal/mol*K) = -2.40
G298 (kcal/mol) = -24.85
! Template reaction: Disproportionation ! Flux pairs: O2(9), HO2(17); C6H7(1346), C6H6(1488); ! Estimated using template [O2b;C/H2/De_Csrad] for rate rule [O2b;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation O2(9)+C6H7(1346)=HO2(17)+C6H6(1488) 4.000000e+10 0.000 0.000
17652. C7H9(43) + C6H7(1346) ⇔ C7H10(1) + C6H6(1488) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.5
Arrhenius(A=(3.052e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -54.42
S298 (cal/mol*K) = -23.96
G298 (kcal/mol) = -47.28
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(43)+C6H7(1346)=C7H10(1)+C6H6(1488) 3.052000e+12 0.000 -0.550
17708. C6H7(1346) + CH3(23) ⇔ CH4(4) + C6H6(1488) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.2+5.2+5.2
Arrhenius(A=(105369,'m^3/(mol*s)'), n=0.0479167, Ea=(0.130285,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] + [Cs_rad;Cpri_Rrad] for rate rule [C_methyl;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.16227766017 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -81.46
S298 (cal/mol*K) = -9.97
G298 (kcal/mol) = -78.49
! Template reaction: Disproportionation ! Flux pairs: CH3(23), CH4(4); C6H7(1346), C6H6(1488); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] + [Cs_rad;Cpri_Rrad] for rate rule [C_methyl;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.16227766017 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C6H7(1346)+CH3(23)=CH4(4)+C6H6(1488) 1.053690e+11 0.048 0.031
17799. C6H7(1346) + S(150) ⇔ S(213) + C6H6(1488) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.60555127546 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -64.66
S298 (cal/mol*K) = -8.37
G298 (kcal/mol) = -62.17
! Template reaction: Disproportionation ! Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.60555127546 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C6H7(1346)+S(150)=S(213)+C6H6(1488) 4.820000e+13 0.000 0.000
17977. S(1006) + C6H7(1346) ⇔ S(1095) + C6H6(1488) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/OneDe;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.60555127546 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -62.05
S298 (cal/mol*K) = -8.94
G298 (kcal/mol) = -59.39
! Template reaction: Disproportionation ! Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/OneDe;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.60555127546 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(1006)+C6H7(1346)=S(1095)+C6H6(1488) 4.820000e+13 0.000 0.000
18086. C6H7(1346) + S(1364) ⇔ S(1405) + C6H6(1488) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.60555127546 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -64.66
S298 (cal/mol*K) = -8.37
G298 (kcal/mol) = -62.17
! Template reaction: Disproportionation ! Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.60555127546 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C6H7(1346)+S(1364)=S(1405)+C6H6(1488) 4.820000e+13 0.000 0.000
19202. C6H7(1346) + S(458) ⇔ S(446) + C6H6(1488) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.60555127546 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -64.66
S298 (cal/mol*K) = -8.37
G298 (kcal/mol) = -62.17
! Template reaction: Disproportionation ! Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.60555127546 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C6H7(1346)+S(458)=S(446)+C6H6(1488) 4.820000e+13 0.000 0.000
22302. C6H7(1346) + S(334) ⇔ S(333) + C6H6(1488) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.60555127546 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -64.66
S298 (cal/mol*K) = -8.37
G298 (kcal/mol) = -62.17
! Template reaction: Disproportionation ! Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.60555127546 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C6H7(1346)+S(334)=S(333)+C6H6(1488) 4.820000e+13 0.000 0.000
23811. C6H7(1346) + S(334) ⇔ S(438) + C6H6(1488) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.3+6.2
Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -44.89
S298 (cal/mol*K) = -5.85
G298 (kcal/mol) = -43.15
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C6H7(1346)+S(334)=S(438)+C6H6(1488) 1.526000e+12 0.000 -0.550
24620. H(10) + C6H7(1346) ⇔ H2(13) + C6H6(1488) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+4.3+4.3+4.3
Arrhenius(A=(20000,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [H_rad;C/H2/De_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -80.67
S298 (cal/mol*K) = -4.33
G298 (kcal/mol) = -79.38
! Template reaction: Disproportionation ! Flux pairs: H(10), H2(13); C6H7(1346), C6H6(1488); ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [H_rad;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(10)+C6H7(1346)=H2(13)+C6H6(1488) 2.000000e+10 0.000 0.000
34502. C6H7(1346) + S(1968) ⇔ S(1223) + C6H6(1488) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;Cpri_Rrad] for rate rule [Cd_rad/OneDe;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.60555127546 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -71.07
S298 (cal/mol*K) = -5.63
G298 (kcal/mol) = -69.39
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;Cpri_Rrad] for rate rule [Cd_rad/OneDe;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.60555127546 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C6H7(1346)+S(1968)=S(1223)+C6H6(1488) 2.420000e+12 0.000 0.000
34505. C6H7(1346) + C5H7O(620) ⇔ S(1223) + C6H6(1488) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeC;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.60555127546 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -82.32
S298 (cal/mol*K) = -9.06
G298 (kcal/mol) = -79.62
! Template reaction: Disproportionation ! Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeC;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.60555127546 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C6H7(1346)+C5H7O(620)=S(1223)+C6H6(1488) 4.820000e+13 0.000 0.000
86. CH2O(24) ⇔ CO(2) + H2(13) FFCM1(-)
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -23.5-5.2+0.3+2.8
log10(k(10 bar)/[mole,m,s]) -22.5-4.2+1.3+3.7
Troe(arrheniusHigh=Arrhenius(A=(3.7e+13,'s^-1'), n=0, Ea=(71976,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.4e+38,'cm^3/(mol*s)'), n=-6.1, Ea=(94000,'cal/mol'), T0=(1,'K')), alpha=0.932, T3=(197,'K'), T1=(1540,'K'), T2=(10300,'K'), efficiencies={Molecule(SMILES="O=C=O"): 2.0, Molecule(SMILES="[C-]#[O+]"): 1.5, Molecule(SMILES="CO"): 3.0, Molecule(SMILES="O"): 6.0, Molecule(SMILES="[Ar]"): 0.7, Molecule(SMILES="C"): 2.0, Molecule(SMILES="C=O"): 2.5, Molecule(SMILES="CC"): 3.0, Molecule(SMILES="[He]"): 0.7})
H298 (kcal/mol) = -0.33
S298 (cal/mol*K) = 26.14
G298 (kcal/mol) = -8.12
! Library reaction: FFCM1(-) ! Flux pairs: CH2O(24), CO(2); CH2O(24), H2(13); CH2O(24)(+M)=CO(2)+H2(13)(+M) 3.700e+13 0.000 71.976 CH2O(24)/2.50/ CH4(4)/2.00/ He(16)/0.70/ CO2(3)/2.00/ CO(2)/1.50/ H2O(14)/6.00/ Ar(15)/0.70/ LOW/ 4.400e+38 -6.100 94.000 / TROE/ 9.320e-01 197 1.54e+03 1.03e+04 /
98. O(11) + CH3(23) ⇔ H(10) + CH2O(24) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(5.722e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.61
S298 (cal/mol*K) = -5.15
G298 (kcal/mol) = -67.08
! Library reaction: FFCM1(-) ! Flux pairs: CH3(23), CH2O(24); O(11), H(10); O(11)+CH3(23)=H(10)+CH2O(24) 5.722000e+13 0.000 0.000
103. OH(12) + CH3(23) ⇔ CH2O(24) + H2(13) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.1+6.1+6.1
Arrhenius(A=(2.735e+09,'cm^3/(mol*s)'), n=0.734, Ea=(-2177,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -70.05
S298 (cal/mol*K) = -6.77
G298 (kcal/mol) = -68.03
! Library reaction: FFCM1(-) ! Flux pairs: CH3(23), CH2O(24); OH(12), H2(13); OH(12)+CH3(23)=CH2O(24)+H2(13) 2.735000e+09 0.734 -2.177
107. O2(9) + CH3(23) ⇔ CH2O(24) + OH(12) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.4+3.7+4.4
Arrhenius(A=(99.77,'cm^3/(mol*s)'), n=2.86, Ea=(9768,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -52.25
S298 (cal/mol*K) = 0.82
G298 (kcal/mol) = -52.50
! Library reaction: FFCM1(-) ! Flux pairs: CH3(23), CH2O(24); O2(9), OH(12); O2(9)+CH3(23)=CH2O(24)+OH(12) 9.977000e+01 2.860 9.768
244. C2H4(33) + OH(12) ⇔ CH2O(24) + CH3(23) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+3.8+4.3+4.6
Arrhenius(A=(178000,'cm^3/(mol*s)'), n=1.68, Ea=(2060,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -12.48
S298 (cal/mol*K) = 2.33
G298 (kcal/mol) = -13.17
! Library reaction: FFCM1(-) ! Flux pairs: C2H4(33), CH2O(24); OH(12), CH3(23); C2H4(33)+OH(12)=CH2O(24)+CH3(23) 1.780000e+05 1.680 2.060
35183. C6H7(1346) + CH2O(24) ⇔ S(1380) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.3+1.2+2.9+3.9
Arrhenius(A=(0.00680897,'m^3/(mol*s)'), n=2.41541, Ea=(73.4467,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;CsJ-CdCdH] for rate rule [CO-HH_O;CsJ-CdCdH] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 13.29
S298 (cal/mol*K) = -30.38
G298 (kcal/mol) = 22.34
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2O(24), S(1380); C6H7(1346), S(1380); ! Estimated using template [Cd_R;CsJ-CdCdH] for rate rule [CO-HH_O;CsJ-CdCdH] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond C6H7(1346)+CH2O(24)=S(1380) 6.808975e+03 2.415 17.554
36699. H(10) + C6H6(1488) ⇔ C6H7(1346) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+6.8+7.4+7.8
Arrhenius(A=(9.221e+08,'cm^3/(mol*s)'), n=1.608, Ea=(4.599,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 67 C6H6-2 + H <=> C6H7-8 in R_Addition_MultipleBond/training This reaction matched rate rule [Cds-CdH_Cds-CdH;HJ] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -23.53
S298 (cal/mol*K) = -19.24
G298 (kcal/mol) = -17.80
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C6H6(1488), C6H7(1346); H(10), C6H7(1346); ! Matched reaction 67 C6H6-2 + H <=> C6H7-8 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Cds-CdH_Cds-CdH;HJ] ! family: R_Addition_MultipleBond H(10)+C6H6(1488)=C6H7(1346) 9.221000e+08 1.608 4.599
17642. S(1547) ⇔ HO2(17) + C6H6(1488) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.7+5.7+8.3+9.5
Arrhenius(A=(1.91635e+11,'s^-1'), n=0.573333, Ea=(139.369,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2OO] for rate rule [R2OO_HDe_HDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = -15.36
S298 (cal/mol*K) = 31.02
G298 (kcal/mol) = -24.60
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: S(1547), HO2(17); S(1547), C6H6(1488); ! Estimated using template [R2OO] for rate rule [R2OO_HDe_HDe] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: HO2_Elimination_from_PeroxyRadical S(1547)=HO2(17)+C6H6(1488) 1.916348e+11 0.573 33.310
36722. O2(9) + C6H7(1346) ⇔ S(1547) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+8.1+8.2+8.2
Arrhenius(A=(1.08586e+08,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C_rad/H/CdCs;Y_rad] for rate rule [C_rad/H/CdCs;O2_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: R_Recombination""")
H298 (kcal/mol) = -10.21
S298 (cal/mol*K) = -33.42
G298 (kcal/mol) = -0.25
! Template reaction: R_Recombination ! Flux pairs: C6H7(1346), S(1547); O2(9), S(1547); ! Estimated using template [C_rad/H/CdCs;Y_rad] for rate rule [C_rad/H/CdCs;O2_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: R_Recombination O2(9)+C6H7(1346)=S(1547) 1.085855e+14 0.108 1.378
37220. C6H7(1346) + S(334) ⇔ S(148) + C6H6(1488) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.3+6.2
Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -46.03
S298 (cal/mol*K) = -5.57
G298 (kcal/mol) = -44.37
! Template reaction: Disproportionation ! Flux pairs: S(334), C6H6(1488); C6H7(1346), S(148); ! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C6H7(1346)+S(334)=S(148)+C6H6(1488) 1.526000e+12 0.000 -0.550
36723. O2(9) + C6H7(1346) ⇔ S(1574) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.8+7.8+7.8
Arrhenius(A=(5.9277e+07,'m^3/(mol*s)'), n=-0.00388889, Ea=(-0.926059,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/CdCd;Y_rad] for rate rule [C_rad/H/CdCd;O2_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -10.05
S298 (cal/mol*K) = -27.75
G298 (kcal/mol) = -1.78
! Template reaction: R_Recombination ! Flux pairs: C6H7(1346), S(1574); O2(9), S(1574); ! Estimated using template [C_rad/H/CdCd;Y_rad] for rate rule [C_rad/H/CdCd;O2_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+C6H7(1346)=S(1574) 5.927696e+13 -0.004 -0.221
38358. H(10) + S(2541) ⇔ H2(13) + S(3138) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), comment="""From training reaction 56 used for H_rad;O_Csrad Exact match found for rate rule [H_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -57.96
S298 (cal/mol*K) = 8.59
G298 (kcal/mol) = -60.52
! Template reaction: Disproportionation ! From training reaction 56 used for H_rad;O_Csrad ! Exact match found for rate rule [H_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation H(10)+S(2541)=H2(13)+S(3138) 2.000000e+13 0.000 0.000
36711. C6H7(1346) ⇔ C6H7(1604) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+9.6+11.7+12.8
Arrhenius(A=(1.08454e+19,'s^-1'), n=-0.859165, Ea=(130.857,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn0cx_gamma;doublebond_intra_pri_HCd;radadd_intra_cs] for rate rule [Rn0c6_gamma;doublebond_intra_pri_HCd;radadd_intra_csHCd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 2.0 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = 26.43
S298 (cal/mol*K) = 3.10
G298 (kcal/mol) = 25.51
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: C6H7(1346), C6H7(1604); ! Estimated using template [Rn0cx_gamma;doublebond_intra_pri_HCd;radadd_intra_cs] for rate rule ! [Rn0c6_gamma;doublebond_intra_pri_HCd;radadd_intra_csHCd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_R_Add_Endocyclic C6H7(1346)=C6H7(1604) 1.084540e+19 -0.859 31.276
13326. S(1364) ⇔ S(1378) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+6.8+8.4+9.2
Arrhenius(A=(2.85317e+11,'s^-1'), n=0.0609759, Ea=(92.8718,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_cyclic;doublebond_intra_pri_HNd_Cs;radadd_intra] for rate rule [Rn3c6_beta_short;doublebond_intra_pri_HNd_Cs;radadd_intra_O] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 2.0 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = 3.98
S298 (cal/mol*K) = -15.05
G298 (kcal/mol) = 8.46
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(1364), S(1378); ! Estimated using template [R6_cyclic;doublebond_intra_pri_HNd_Cs;radadd_intra] for rate rule ! [Rn3c6_beta_short;doublebond_intra_pri_HNd_Cs;radadd_intra_O] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_R_Add_Endocyclic S(1364)=S(1378) 2.853166e+11 0.061 22.197
38957. S(4526) ⇔ S(1378) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.8+10.4+11.0+11.3
Arrhenius(A=(3.125e+09,'s^-1'), n=0.76, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_cyclic;doublebond_intra_pri_HCd;radadd_intra_cs] for rate rule [Rn3c6_beta_short;doublebond_intra_pri_HCd;radadd_intra_cs2H] Euclidian distance = 2.2360679775 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = -9.28
S298 (cal/mol*K) = -10.88
G298 (kcal/mol) = -6.04
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(4526), S(1378); ! Estimated using template [R6_cyclic;doublebond_intra_pri_HCd;radadd_intra_cs] for rate rule ! [Rn3c6_beta_short;doublebond_intra_pri_HCd;radadd_intra_cs2H] ! Euclidian distance = 2.2360679775 ! family: Intra_R_Add_Endocyclic S(4526)=S(1378) 3.125000e+09 0.760 6.200
36786. O(11) + S(4144) ⇔ S(1547) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.5+7.7+7.7
Arrhenius(A=(54738.4,'m^3/(mol*s)'), n=0.884925, Ea=(-2.91916,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 3 used for O_rad/NonDe;O_birad Exact match found for rate rule [O_rad/NonDe;O_birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -60.56
S298 (cal/mol*K) = -30.20
G298 (kcal/mol) = -51.56
! Template reaction: Birad_R_Recombination ! Flux pairs: S(4144), S(1547); O(11), S(1547); ! From training reaction 3 used for O_rad/NonDe;O_birad ! Exact match found for rate rule [O_rad/NonDe;O_birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination O(11)+S(4144)=S(1547) 5.473844e+10 0.885 -0.698
39019. CH2O(24) + S(4144) ⇔ S(4526) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.7-2.7+0.0+1.3
Arrhenius(A=(228035,'m^3/(mol*s)'), n=0, Ea=(153.72,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-Cs] for rate rule [Od_CO-HH;OJ-Cs] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 150.1 to 153.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 35.88
S298 (cal/mol*K) = -36.14
G298 (kcal/mol) = 46.65
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2O(24), S(4526); S(4144), S(4526); ! Estimated using template [R_R;OJ-Cs] for rate rule [Od_CO-HH;OJ-Cs] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond ! Ea raised from 150.1 to 153.7 kJ/mol to match endothermicity of reaction. CH2O(24)+S(4144)=S(4526) 2.280351e+11 0.000 36.740
39062. C6H7(1346) + O(11) ⇔ S(4144) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-0.4+2.7+4.3
Arrhenius(A=(83156.7,'m^3/(mol*s)'), n=1.09561, Ea=(163.888,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H/OneDeC;O_birad] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -68.77
S298 (cal/mol*K) = -31.14
G298 (kcal/mol) = -59.49
! Template reaction: Birad_R_Recombination ! Flux pairs: C6H7(1346), S(4144); O(11), S(4144); ! Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H/OneDeC;O_birad] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Birad_R_Recombination C6H7(1346)+O(11)=S(4144) 8.315673e+10 1.096 39.170
39042. S(4549) ⇔ S(4144) Intra_R_Add_Exocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.7+4.8+7.4+8.6
Arrhenius(A=(8.21347e+10,'s^-1'), n=0.43, Ea=(141.419,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7_SMSM;multiplebond_intra;radadd_intra_cs2H] for rate rule [R7_SMSM_CO;carbonylbond_intra_H;radadd_intra_cs2H] Euclidian distance = 2.2360679775 family: Intra_R_Add_Exocyclic""")
H298 (kcal/mol) = 21.51
S298 (cal/mol*K) = -11.29
G298 (kcal/mol) = 24.87
! Template reaction: Intra_R_Add_Exocyclic ! Flux pairs: S(4549), S(4144); ! Estimated using template [R7_SMSM;multiplebond_intra;radadd_intra_cs2H] for rate rule [R7_SMSM_CO;carbonylbond_intra_H;radadd_intra_cs2H] ! Euclidian distance = 2.2360679775 ! family: Intra_R_Add_Exocyclic S(4549)=S(4144) 8.213470e+10 0.430 33.800
40785. CO(2) + C5H7(229) ⇔ S(4549) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.1-9.5-3.7-0.8
Arrhenius(A=(0.236794,'m^3/(mol*s)'), n=2.3675, Ea=(305.306,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;R_H] for rate rule [CO;Cd_pri] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = -2.04
S298 (cal/mol*K) = -32.03
G298 (kcal/mol) = 7.51
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CO(2), S(4549); C5H7(229), S(4549); ! Estimated using template [CO;R_H] for rate rule [CO;Cd_pri] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,2_Insertion_CO CO(2)+C5H7(229)=S(4549) 2.367939e+05 2.368 72.970
40996. O2(9) + S(4549) ⇔ S(4705) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.8+7.8+7.8
Arrhenius(A=(5.9277e+07,'m^3/(mol*s)'), n=-0.00388889, Ea=(-0.926059,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/CdCd;Y_rad] for rate rule [C_rad/H/CdCd;O2_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -8.68
S298 (cal/mol*K) = -27.49
G298 (kcal/mol) = -0.49
! Template reaction: R_Recombination ! Flux pairs: S(4549), S(4705); O2(9), S(4705); ! Estimated using template [C_rad/H/CdCd;Y_rad] for rate rule [C_rad/H/CdCd;O2_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+S(4549)=S(4705) 5.927696e+13 -0.004 -0.221
43887. CO(2) + S(459) ⇔ S(4705) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.1-9.5-3.7-0.8
Arrhenius(A=(0.236794,'m^3/(mol*s)'), n=2.3675, Ea=(305.306,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;R_H] for rate rule [CO;Cd_pri] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = -2.04
S298 (cal/mol*K) = -32.03
G298 (kcal/mol) = 7.51
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CO(2), S(4705); S(459), S(4705); ! Estimated using template [CO;R_H] for rate rule [CO;Cd_pri] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,2_Insertion_CO CO(2)+S(459)=S(4705) 2.367939e+05 2.368 72.970
40998. O2(9) + S(4549) ⇔ S(4706) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+6.9+6.8+6.8
Arrhenius(A=(6.34662e+06,'m^3/(mol*s)'), n=-0.0521589, Ea=(-5.03536,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;O2_birad] + [C_rad/H/TwoDe;Y_rad] for rate rule [C_rad/H/TwoDe;O2_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -10.33
S298 (cal/mol*K) = -30.03
G298 (kcal/mol) = -1.39
! Template reaction: R_Recombination ! Flux pairs: S(4549), S(4706); O2(9), S(4706); ! Estimated using average of templates [C_sec_rad;O2_birad] + [C_rad/H/TwoDe;Y_rad] for rate rule [C_rad/H/TwoDe;O2_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+S(4549)=S(4706) 6.346620e+12 -0.052 -1.203
43915. CO(2) + S(458) ⇔ S(4706) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.2-11.6-5.2-2.0
Arrhenius(A=(1.532e+06,'cm^3/(mol*s)'), n=2.07, Ea=(343.925,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO;C_sec] for rate rule [CO;C/H2/OneDeO] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = -2.31
S298 (cal/mol*K) = -31.97
G298 (kcal/mol) = 7.21
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CO(2), S(4706); S(458), S(4706); ! Estimated using template [CO;C_sec] for rate rule [CO;C/H2/OneDeO] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_Insertion_CO CO(2)+S(458)=S(4706) 1.532000e+06 2.070 82.200
40994. O2(9) + S(4549) ⇔ S(4704) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.8+6.8+6.9
Arrhenius(A=(182965,'m^3/(mol*s)'), n=0.489115, Ea=(-0.453403,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_pri_rad;O2_birad] + [C_rad/H2/Cd;Y_rad] for rate rule [C_rad/H2/Cd;O2_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -10.06
S298 (cal/mol*K) = -31.47
G298 (kcal/mol) = -0.68
! Template reaction: R_Recombination ! Flux pairs: S(4549), S(4704); O2(9), S(4704); ! Estimated using average of templates [C_pri_rad;O2_birad] + [C_rad/H2/Cd;Y_rad] for rate rule [C_rad/H2/Cd;O2_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+S(4549)=S(4704) 1.829652e+11 0.489 -0.108
45102. CO(2) + S(458) ⇔ S(4704) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.4-9.8-4.0-1.1
Arrhenius(A=(0.118397,'m^3/(mol*s)'), n=2.3675, Ea=(305.306,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;R_H] for rate rule [CO;Cd_pri] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = -2.04
S298 (cal/mol*K) = -33.41
G298 (kcal/mol) = 7.92
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CO(2), S(4704); S(458), S(4704); ! Estimated using template [CO;R_H] for rate rule [CO;Cd_pri] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_Insertion_CO CO(2)+S(458)=S(4704) 1.183970e+05 2.368 72.970
40783. S(4549) ⇔ S(4626) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+7.5+8.9+9.7
Arrhenius(A=(5.16404e+09,'s^-1'), n=0.622603, Ea=(78.7572,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R7_SDSD_D;multiplebond_intra;radadd_intra_cs2H] + [R7_SDSD_D;carbonyl_intra_H;radadd_intra] for rate rule [R7_SDSD_D;carbonyl_intra_H;radadd_intra_cs2H] Euclidian distance = 2.0 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = -1.58
S298 (cal/mol*K) = -29.61
G298 (kcal/mol) = 7.24
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(4549), S(4626); ! Estimated using average of templates [R7_SDSD_D;multiplebond_intra;radadd_intra_cs2H] + [R7_SDSD_D;carbonyl_intra_H;radadd_intra] for rate rule ! [R7_SDSD_D;carbonyl_intra_H;radadd_intra_cs2H] ! Euclidian distance = 2.0 ! family: Intra_R_Add_Endocyclic S(4549)=S(4626) 5.164041e+09 0.623 18.823
43912. S(4706) ⇔ S(4802) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+5.8+7.3+8.1
Arrhenius(A=(2.76476e+07,'s^-1'), n=0.815689, Ea=(78.927,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7_linear;doublebond_intra_pri_2H;radadd_intra] for rate rule [R7_linear;doublebond_intra_pri_2H;radadd_intra_O] Euclidian distance = 1.0 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = -14.93
S298 (cal/mol*K) = -23.35
G298 (kcal/mol) = -7.97
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(4706), S(4802); ! Estimated using template [R7_linear;doublebond_intra_pri_2H;radadd_intra] for rate rule [R7_linear;doublebond_intra_pri_2H;radadd_intra_O] ! Euclidian distance = 1.0 ! family: Intra_R_Add_Endocyclic S(4706)=S(4802) 2.764762e+07 0.816 18.864
45098. S(4704) ⇔ S(4802) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+11.1+12.7+13.5
Arrhenius(A=(4.54269e+17,'s^-1'), n=-0.500262, Ea=(96.3509,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7;doublebond_intra_pri_HDe;radadd_intra] for rate rule [R7_linear;doublebond_intra_pri_HCO;radadd_intra_O] Euclidian distance = 1.73205080757 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = -15.20
S298 (cal/mol*K) = -21.90
G298 (kcal/mol) = -8.67
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(4704), S(4802); ! Estimated using template [R7;doublebond_intra_pri_HDe;radadd_intra] for rate rule [R7_linear;doublebond_intra_pri_HCO;radadd_intra_O] ! Euclidian distance = 1.73205080757 ! family: Intra_R_Add_Endocyclic S(4704)=S(4802) 4.542695e+17 -0.500 23.028
7198. S(988) ⇔ S(1025) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+8.6+9.9+10.6
Arrhenius(A=(1.18057e+11,'s^-1'), n=0.420859, Ea=(71.4354,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R6plus;multiplebond_intra;radadd_intra_cs2H] + [R6plus;carbonyl_intra_H;radadd_intra] for rate rule [R8_linear;carbonyl_intra_H;radadd_intra_cs2H] Euclidian distance = 2.82842712475 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = -13.31
S298 (cal/mol*K) = -31.09
G298 (kcal/mol) = -4.04
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(988), S(1025); ! Estimated using average of templates [R6plus;multiplebond_intra;radadd_intra_cs2H] + [R6plus;carbonyl_intra_H;radadd_intra] for rate rule ! [R8_linear;carbonyl_intra_H;radadd_intra_cs2H] ! Euclidian distance = 2.82842712475 ! family: Intra_R_Add_Endocyclic S(988)=S(1025) 1.180565e+11 0.421 17.073
40841. O(11) + S(4673) ⇔ OH(12) + S(4549) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.8+6.4+6.7
Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(17.2799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 692 used for O/H/OneDeC;O_atom_triplet Exact match found for rate rule [O/H/OneDeC;O_atom_triplet] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -23.47
S298 (cal/mol*K) = 11.70
G298 (kcal/mol) = -26.95
! Template reaction: H_Abstraction ! Flux pairs: S(4673), S(4549); O(11), OH(12); ! From training reaction 692 used for O/H/OneDeC;O_atom_triplet ! Exact match found for rate rule [O/H/OneDeC;O_atom_triplet] ! Euclidian distance = 0 ! family: H_Abstraction O(11)+S(4673)=OH(12)+S(4549) 1.700000e+08 1.500 4.130
40854. H(10) + S(4673) ⇔ H2(13) + S(4549) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+5.4+6.2+6.6
Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(27.6981,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 691 used for O/H/OneDeC;H_rad Exact match found for rate rule [O/H/OneDeC;H_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -24.91
S298 (cal/mol*K) = 10.08
G298 (kcal/mol) = -27.91
! Template reaction: H_Abstraction ! Flux pairs: S(4673), S(4549); H(10), H2(13); ! From training reaction 691 used for O/H/OneDeC;H_rad ! Exact match found for rate rule [O/H/OneDeC;H_rad] ! Euclidian distance = 0 ! family: H_Abstraction H(10)+S(4673)=H2(13)+S(4549) 2.400000e+08 1.500 6.620
40867. OH(12) + S(4673) ⇔ H2O(14) + S(4549) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.1+6.5+6.7
Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-1.046,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 693 used for O/H/OneDeC;O_pri_rad Exact match found for rate rule [O/H/OneDeC;O_pri_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -39.51
S298 (cal/mol*K) = 7.46
G298 (kcal/mol) = -41.73
! Template reaction: H_Abstraction ! Flux pairs: S(4673), S(4549); OH(12), H2O(14); ! From training reaction 693 used for O/H/OneDeC;O_pri_rad ! Exact match found for rate rule [O/H/OneDeC;O_pri_rad] ! Euclidian distance = 0 ! family: H_Abstraction OH(12)+S(4673)=H2O(14)+S(4549) 1.200000e+06 2.000 -0.250
40904. HO2(17) + S(4549) ⇔ O2(9) + S(4673) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.5-0.0+2.1+3.4
Arrhenius(A=(2.99854e-10,'m^3/(mol*s)'), n=4.539, Ea=(78.7995,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;O_rad/Cd] for rate rule [Orad_O_H;O_rad/Cd] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -30.19
S298 (cal/mol*K) = -12.01
G298 (kcal/mol) = -26.61
! Template reaction: H_Abstraction ! Flux pairs: S(4549), S(4673); HO2(17), O2(9); ! Estimated using template [X_H;O_rad/Cd] for rate rule [Orad_O_H;O_rad/Cd] ! Euclidian distance = 2.0 ! family: H_Abstraction HO2(17)+S(4549)=O2(9)+S(4673) 2.998541e-04 4.539 18.834
40921. HO2(17) + S(4673) ⇔ H2O2(18) + S(4549) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.5+5.4+6.0
Arrhenius(A=(0.00448683,'m^3/(mol*s)'), n=2.72, Ea=(24.7295,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_sec;O_rad/NonDeO] + [O/H/OneDeC;O_rad] for rate rule [O/H/OneDeC;O_rad/NonDeO] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.34
S298 (cal/mol*K) = 7.16
G298 (kcal/mol) = -10.47
! Template reaction: H_Abstraction ! Flux pairs: S(4673), S(4549); HO2(17), H2O2(18); ! Estimated using average of templates [O_sec;O_rad/NonDeO] + [O/H/OneDeC;O_rad] for rate rule [O/H/OneDeC;O_rad/NonDeO] ! Euclidian distance = 2.0 ! family: H_Abstraction HO2(17)+S(4673)=H2O2(18)+S(4549) 4.486829e+03 2.720 5.911
40976. C7H10(1) + S(4549) ⇔ C7H9(43) + S(4673) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.3+4.7+5.5
Arrhenius(A=(2.36124e-09,'m^3/(mol*s)'), n=4.52075, Ea=(30.8528,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/CdCs;O_sec_rad] for rate rule [C/H2/CdCs;O_rad/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -1.34
S298 (cal/mol*K) = 9.55
G298 (kcal/mol) = -4.18
! Template reaction: H_Abstraction ! Flux pairs: S(4549), S(4673); C7H10(1), C7H9(43); ! Estimated using template [C/H2/CdCs;O_sec_rad] for rate rule [C/H2/CdCs;O_rad/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(1)+S(4549)=C7H9(43)+S(4673) 2.361238e-03 4.521 7.374
40988. CH3(23) + S(4673) ⇔ CH4(4) + S(4549) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.1+4.9+5.4
Arrhenius(A=(820000,'cm^3/(mol*s)'), n=1.87, Ea=(27.6981,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 694 used for O/H/OneDeC;C_methyl Exact match found for rate rule [O/H/OneDeC;C_methyl] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -25.70
S298 (cal/mol*K) = 4.44
G298 (kcal/mol) = -27.02
! Template reaction: H_Abstraction ! Flux pairs: S(4673), S(4549); CH3(23), CH4(4); ! From training reaction 694 used for O/H/OneDeC;C_methyl ! Exact match found for rate rule [O/H/OneDeC;C_methyl] ! Euclidian distance = 0 ! family: H_Abstraction CH3(23)+S(4673)=CH4(4)+S(4549) 8.200000e+05 1.870 6.620
41123. C7H9(43) + S(4549) ⇔ C7H8(135) + S(4673) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/OneDe;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -31.23
S298 (cal/mol*K) = -4.43
G298 (kcal/mol) = -29.91
! Template reaction: Disproportionation ! Flux pairs: C7H9(43), C7H8(135); S(4549), S(4673); ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/OneDe;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(43)+S(4549)=C7H8(135)+S(4673) 9.640000e+13 0.000 0.000
41194. C7H11(60) + S(4549) ⇔ C7H10(1) + S(4673) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/OneDe;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -36.07
S298 (cal/mol*K) = -24.13
G298 (kcal/mol) = -28.88
! Template reaction: Disproportionation ! Flux pairs: C7H11(60), C7H10(1); S(4549), S(4673); ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/OneDe;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H11(60)+S(4549)=C7H10(1)+S(4673) 9.640000e+13 0.000 0.000
41550. C7H9(128) + S(4673) ⇔ C7H10(144) + S(4549) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.4+4.5+5.3
Arrhenius(A=(1.5712e-16,'m^3/(mol*s)'), n=6.375, Ea=(-1.92464,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec;C_rad/H/OneDeC] for rate rule [O/H/OneDeC;C_rad/H/CdCs] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -6.30
S298 (cal/mol*K) = 10.07
G298 (kcal/mol) = -9.30
! Template reaction: H_Abstraction ! Flux pairs: S(4673), S(4549); C7H9(128), C7H10(144); ! Estimated using template [O_sec;C_rad/H/OneDeC] for rate rule [O/H/OneDeC;C_rad/H/CdCs] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H9(128)+S(4673)=C7H10(144)+S(4549) 1.571203e-10 6.375 -0.460
41551. C7H10(144) + S(4549) ⇔ C7H9(43) + S(4673) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.5+1.9+3.7+4.9
Arrhenius(A=(1.504e-13,'m^3/(mol*s)'), n=5.77, Ea=(50.3754,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_H;O_rad/Cd] for rate rule [C/H2/CdCd;O_rad/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -3.30
S298 (cal/mol*K) = -10.31
G298 (kcal/mol) = -0.22
! Template reaction: H_Abstraction ! Flux pairs: S(4549), S(4673); C7H10(144), C7H9(43); ! Estimated using template [Cs_H;O_rad/Cd] for rate rule [C/H2/CdCd;O_rad/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H10(144)+S(4549)=C7H9(43)+S(4673) 1.504000e-07 5.770 12.040
41704. S(150) + S(4673) ⇔ S(213) + S(4549) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O_sec;OOC] for rate rule [O/H/OneDeC;OOC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.90
S298 (cal/mol*K) = 6.04
G298 (kcal/mol) = -10.70
! Template reaction: H_Abstraction ! Flux pairs: S(4673), S(4549); S(150), S(213); ! Estimated using template [O_sec;OOC] for rate rule [O/H/OneDeC;OOC] ! Euclidian distance = 2.0 ! family: H_Abstraction S(150)+S(4673)=S(213)+S(4549) 9.200000e-02 3.960 6.630
41922. C5H7(229) + S(4673) ⇔ C5H8(433) + S(4549) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+3.0+4.4+5.2
Arrhenius(A=(1.51046e-08,'m^3/(mol*s)'), n=4.2325, Ea=(35.6895,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_sec;C_rad/H2/Cd\H_Cd\H2] + [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cd\H_Cd\H2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -0.70
S298 (cal/mol*K) = 7.01
G298 (kcal/mol) = -2.79
! Template reaction: H_Abstraction ! Flux pairs: S(4673), S(4549); C5H7(229), C5H8(433); ! Estimated using average of templates [O_sec;C_rad/H2/Cd\H_Cd\H2] + [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cd\H_Cd\H2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C5H7(229)+S(4673)=C5H8(433)+S(4549) 1.510464e-02 4.232 8.530
42214. S(1006) + S(4549) ⇔ S(1046) + S(4673) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H/NdNd_Csrad] for rate rule [O_rad/OneDe;C/H/NdNd_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -37.47
S298 (cal/mol*K) = -9.52
G298 (kcal/mol) = -34.64
! Template reaction: Disproportionation ! Flux pairs: S(1006), S(1046); S(4549), S(4673); ! Estimated using template [O_rad;C/H/NdNd_Csrad] for rate rule [O_rad/OneDe;C/H/NdNd_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation S(1006)+S(4549)=S(1046)+S(4673) 1.210000e+13 0.000 0.000
42550. S(1006) + S(4673) ⇔ S(1095) + S(4549) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.1+1.4+2.9+3.7
Arrhenius(A=(0.03495,'cm^3/(mol*s)','*|/',3), n=3.75, Ea=(45.5638,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O_sec;O_rad/Cd\H_Cd\H\Cs] for rate rule [O/H/OneDeC;O_rad/Cd\H_Cd\H\Cs] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -6.29
S298 (cal/mol*K) = 5.47
G298 (kcal/mol) = -7.92
! Template reaction: H_Abstraction ! Flux pairs: S(4673), S(4549); S(1006), S(1095); ! Estimated using template [O_sec;O_rad/Cd\H_Cd\H\Cs] for rate rule [O/H/OneDeC;O_rad/Cd\H_Cd\H\Cs] ! Euclidian distance = 2.0 ! family: H_Abstraction S(1006)+S(4673)=S(1095)+S(4549) 3.495000e-02 3.750 10.890
42705. C7H9(128) + S(4549) ⇔ C7H8(135) + S(4673) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/OneDe;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.60555127546 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -40.83
S298 (cal/mol*K) = -4.67
G298 (kcal/mol) = -39.44
! Template reaction: Disproportionation ! Flux pairs: C7H9(128), C7H8(135); S(4549), S(4673); ! Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/OneDe;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.60555127546 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(128)+S(4549)=C7H8(135)+S(4673) 9.640000e+13 0.000 0.000
42811. S(438) + S(4549) ⇔ S(334) + S(4673) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.0+4.4+5.2
Arrhenius(A=(1.18062e-09,'m^3/(mol*s)'), n=4.52075, Ea=(30.8528,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/CdCs;O_sec_rad] for rate rule [C/H2/CdCs;O_rad/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -10.87
S298 (cal/mol*K) = -8.56
G298 (kcal/mol) = -8.32
! Template reaction: H_Abstraction ! Flux pairs: S(4549), S(4673); S(438), S(334); ! Estimated using template [C/H2/CdCs;O_sec_rad] for rate rule [C/H2/CdCs;O_rad/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction S(438)+S(4549)=S(334)+S(4673) 1.180619e-03 4.521 7.374
43035. S(1364) + S(4673) ⇔ S(1405) + S(4549) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O_sec;OOC] for rate rule [O/H/OneDeC;OOC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.90
S298 (cal/mol*K) = 6.04
G298 (kcal/mol) = -10.70
! Template reaction: H_Abstraction ! Flux pairs: S(4673), S(4549); S(1364), S(1405); ! Estimated using template [O_sec;OOC] for rate rule [O/H/OneDeC;OOC] ! Euclidian distance = 2.0 ! family: H_Abstraction S(1364)+S(4673)=S(1405)+S(4549) 9.200000e-02 3.960 6.630
43198. S(458) + S(4673) ⇔ S(446) + S(4549) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O_sec;OOC] for rate rule [O/H/OneDeC;OOC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.90
S298 (cal/mol*K) = 6.04
G298 (kcal/mol) = -10.70
! Template reaction: H_Abstraction ! Flux pairs: S(4673), S(4549); S(458), S(446); ! Estimated using template [O_sec;OOC] for rate rule [O/H/OneDeC;OOC] ! Euclidian distance = 2.0 ! family: H_Abstraction S(458)+S(4673)=S(446)+S(4549) 9.200000e-02 3.960 6.630
43645. C5H7O(620) + S(4673) ⇔ S(1223) + S(4549) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.1+6.5+6.7
Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-1.046,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O/H/OneDeC;O_rad] for rate rule [O/H/OneDeC;O_rad/NonDeC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -26.56
S298 (cal/mol*K) = 5.35
G298 (kcal/mol) = -28.15
! Template reaction: H_Abstraction ! Flux pairs: S(4673), S(4549); C5H7O(620), S(1223); ! Estimated using template [O/H/OneDeC;O_rad] for rate rule [O/H/OneDeC;O_rad/NonDeC] ! Euclidian distance = 2.0 ! family: H_Abstraction C5H7O(620)+S(4673)=S(1223)+S(4549) 1.200000e+06 2.000 -0.250
43649. S(1968) + S(4673) ⇔ S(1223) + S(4549) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/Cd] Euclidian distance = 2.82842712475 family: H_Abstraction""")
H298 (kcal/mol) = -15.31
S298 (cal/mol*K) = 8.78
G298 (kcal/mol) = -17.92
! Template reaction: H_Abstraction ! Flux pairs: S(4673), S(4549); S(1968), S(1223); ! Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/Cd] ! Euclidian distance = 2.82842712475 ! family: H_Abstraction S(1968)+S(4673)=S(1223)+S(4549) 4.375000e-01 3.590 -4.030
43738. C6H7(1346) + S(4549) ⇔ C6H6(1488) + S(4673) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/OneDe;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.60555127546 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -55.76
S298 (cal/mol*K) = -14.41
G298 (kcal/mol) = -51.47
! Template reaction: Disproportionation ! Flux pairs: C6H7(1346), C6H6(1488); S(4549), S(4673); ! Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/OneDe;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.60555127546 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C6H7(1346)+S(4549)=C6H6(1488)+S(4673) 4.820000e+13 0.000 0.000
47291. H(10) + S(4549) ⇔ S(4673) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.5+7.5
Arrhenius(A=(7e+11,'cm^3/(mol*s)'), n=0.493, Ea=(-1.2301,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2500,'K'), comment="""From training reaction 25 used for H_rad;O_rad/OneDe Exact match found for rate rule [H_rad;O_rad/OneDe] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -79.29
S298 (cal/mol*K) = -33.65
G298 (kcal/mol) = -69.27
! Template reaction: R_Recombination ! Flux pairs: H(10), S(4673); S(4549), S(4673); ! From training reaction 25 used for H_rad;O_rad/OneDe ! Exact match found for rate rule [H_rad;O_rad/OneDe] ! Euclidian distance = 0 ! family: R_Recombination H(10)+S(4549)=S(4673) 7.000000e+11 0.493 -0.294
47733. C7H11(142) + S(4549) ⇔ C7H10(98) + S(4673) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/OneDe;C/H2/Nd_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -45.74
S298 (cal/mol*K) = -11.35
G298 (kcal/mol) = -42.36
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/OneDe;C/H2/Nd_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H11(142)+S(4549)=C7H10(98)+S(4673) 4.820000e+13 0.000 0.000
48495. C7H9(986) + S(4549) ⇔ C7H8(373) + S(4673) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/OneDe;C/H2/Nd_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -39.54
S298 (cal/mol*K) = -7.31
G298 (kcal/mol) = -37.36
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/OneDe;C/H2/Nd_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H9(986)+S(4549)=C7H8(373)+S(4673) 4.820000e+13 0.000 0.000
49580. S(4549) + S(2541) ⇔ S(3138) + S(4673) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.70766e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -33.05
S298 (cal/mol*K) = -1.49
G298 (kcal/mol) = -32.60
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation S(4549)+S(2541)=S(3138)+S(4673) 1.707659e+13 0.000 0.000
1347. S(150) ⇔ S(315) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+6.5+8.0+8.7
Arrhenius(A=(3.24e+06,'s^-1'), n=1.22, Ea=(69.4544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 264 used for R6H_SSSSS_OOCCC(Cs/Cs);O_rad_out;Cs_H_out_H/NonDeC Exact match found for rate rule [R6H_SSSSS_OOCCC(Cs/Cs);O_rad_out;Cs_H_out_H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: intra_H_migration""")
H298 (kcal/mol) = 10.25
S298 (cal/mol*K) = 4.68
G298 (kcal/mol) = 8.86
! Template reaction: intra_H_migration ! Flux pairs: S(150), S(315); ! From training reaction 264 used for R6H_SSSSS_OOCCC(Cs/Cs);O_rad_out;Cs_H_out_H/NonDeC ! Exact match found for rate rule [R6H_SSSSS_OOCCC(Cs/Cs);O_rad_out;Cs_H_out_H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: intra_H_migration S(150)=S(315) 3.240000e+06 1.220 16.600
2097. H(10) + S(315) ⇔ S(213) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 59 used for H_rad;C_rad/H/NonDeC Exact match found for rate rule [C_rad/H/NonDeC;H_rad] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -98.45
S298 (cal/mol*K) = -32.29
G298 (kcal/mol) = -88.82
! Template reaction: R_Recombination ! Flux pairs: S(315), S(213); H(10), S(213); ! From training reaction 59 used for H_rad;C_rad/H/NonDeC ! Exact match found for rate rule [C_rad/H/NonDeC;H_rad] ! Euclidian distance = 0 ! family: R_Recombination H(10)+S(315)=S(213) 2.000000e+13 0.000 0.000
2134. S(315) + HO2(17) ⇔ O2(9) + S(213) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+2.5+3.6+4.3
Arrhenius(A=(2.75906e-08,'m^3/(mol*s)'), n=3.80154, Ea=(26.4597,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -49.35
S298 (cal/mol*K) = -10.65
G298 (kcal/mol) = -46.17
! Template reaction: H_Abstraction ! Flux pairs: HO2(17), O2(9); S(315), S(213); ! Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] ! Euclidian distance = 2.0 ! family: H_Abstraction S(315)+HO2(17)=O2(9)+S(213) 2.759059e-02 3.802 6.324
2345. C7H11(142) + S(315) ⇔ S(213) + C7H10(98) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(1.026e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -64.89
S298 (cal/mol*K) = -9.98
G298 (kcal/mol) = -61.92
! Template reaction: Disproportionation ! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H11(142)+S(315)=S(213)+C7H10(98) 1.026000e+14 -0.350 0.000
2695. S(315) + H2O2(18) ⇔ S(213) + HO2(17) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+3.6+4.4+4.9
Arrhenius(A=(2.1011e-09,'m^3/(mol*s)'), n=4.1328, Ea=(2.26773,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -10.82
S298 (cal/mol*K) = -5.80
G298 (kcal/mol) = -9.09
! Template reaction: H_Abstraction ! Flux pairs: H2O2(18), HO2(17); S(315), S(213); ! Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction S(315)+H2O2(18)=S(213)+HO2(17) 2.101105e-03 4.133 0.542
2762. S(315) + C7H11(60) ⇔ C7H10(1) + S(213) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.2+7.2
Arrhenius(A=(2.052e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;C/H2/Nd_Csrad] for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -55.22
S298 (cal/mol*K) = -22.77
G298 (kcal/mol) = -48.44
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/NonDeC;C/H2/Nd_Csrad] for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation S(315)+C7H11(60)=C7H10(1)+S(213) 2.052000e+14 -0.350 0.000
2931. C7H10(144) + S(315) ⇔ S(213) + C7H9(43) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+2.5+3.6+4.4
Arrhenius(A=(8.3552e-10,'m^3/(mol*s)'), n=4.26, Ea=(23.5141,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCd;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -22.45
S298 (cal/mol*K) = -8.95
G298 (kcal/mol) = -19.78
! Template reaction: H_Abstraction ! Flux pairs: C7H10(144), C7H9(43); S(315), S(213); ! Estimated using an average for rate rule [C/H2/CdCd;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H10(144)+S(315)=S(213)+C7H9(43) 8.355201e-04 4.260 5.620
2946. C7H10(1) + S(315) ⇔ S(213) + C7H9(43) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.9+4.9+5.5
Arrhenius(A=(3.412e-09,'m^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -20.49
S298 (cal/mol*K) = 10.91
G298 (kcal/mol) = -23.74
! Template reaction: H_Abstraction ! Flux pairs: C7H10(1), C7H9(43); S(315), S(213); ! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(1)+S(315)=S(213)+C7H9(43) 3.412000e-03 4.340 3.100
3357. S(213) + S(315) ⇔ S(213) + S(150) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.1+4.8+5.3
Arrhenius(A=(6.64811e-12,'m^3/(mol*s)'), n=4.90568, Ea=(-10.3073,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -10.25
S298 (cal/mol*K) = -4.68
G298 (kcal/mol) = -8.86
! Template reaction: H_Abstraction ! Flux pairs: S(213), S(150); S(315), S(213); ! Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] ! Euclidian distance = 0 ! family: H_Abstraction S(213)+S(315)=S(213)+S(150) 6.648107e-06 4.906 -2.464
3535. C7H9(43) + S(315) ⇔ S(213) + C7H8(135) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.2+7.2
Arrhenius(A=(2.052e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;C/H2/Nd_Csrad] for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -50.38
S298 (cal/mol*K) = -3.07
G298 (kcal/mol) = -49.47
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/NonDeC;C/H2/Nd_Csrad] for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(43)+S(315)=S(213)+C7H8(135) 2.052000e+14 -0.350 0.000
3550. S(315) + C7H9(128) ⇔ S(213) + C7H8(135) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.2+7.2
Arrhenius(A=(2.052e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -59.98
S298 (cal/mol*K) = -3.31
G298 (kcal/mol) = -59.00
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation S(315)+C7H9(128)=S(213)+C7H8(135) 2.052000e+14 -0.350 0.000
3676. S(315) + C5H8(433) ⇔ S(213) + C5H7(229) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.3+3.6+4.3
Arrhenius(A=(9.78193e-10,'m^3/(mol*s)'), n=4.26, Ea=(27.7818,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -18.45
S298 (cal/mol*K) = -5.64
G298 (kcal/mol) = -16.77
! Template reaction: H_Abstraction ! Flux pairs: C5H8(433), C5H7(229); S(315), S(213); ! Estimated using an average for rate rule [C/H3/Cd;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction S(315)+C5H8(433)=S(213)+C5H7(229) 9.781927e-04 4.260 6.640
4542. S(315) + S(446) ⇔ S(213) + S(458) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.1+4.8+5.3
Arrhenius(A=(6.64811e-12,'m^3/(mol*s)'), n=4.90568, Ea=(-10.3073,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -10.25
S298 (cal/mol*K) = -4.68
G298 (kcal/mol) = -8.86
! Template reaction: H_Abstraction ! Flux pairs: S(446), S(458); S(315), S(213); ! Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] ! Euclidian distance = 0 ! family: H_Abstraction S(315)+S(446)=S(213)+S(458) 6.648107e-06 4.906 -2.464
7106. S(315) + C7H9(986) ⇔ S(213) + C7H8(373) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(1.026e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -58.69
S298 (cal/mol*K) = -5.95
G298 (kcal/mol) = -56.92
! Template reaction: Disproportionation ! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(315)+C7H9(986)=S(213)+C7H8(373) 1.026000e+14 -0.350 0.000
7305. S(213) + OH(12) ⇔ S(315) + H2O(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.9+5.5+5.9
Arrhenius(A=(45.5853,'m^3/(mol*s)'), n=1.44375, Ea=(21.502,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec;O_pri_rad] + [C/H2/NonDeC;O_rad] for rate rule [C/H2/NonDeC;O_pri_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -20.35
S298 (cal/mol*K) = 6.10
G298 (kcal/mol) = -22.17
! Template reaction: H_Abstraction ! Flux pairs: OH(12), H2O(14); S(213), S(315); ! Estimated using average of templates [C_sec;O_pri_rad] + [C/H2/NonDeC;O_rad] for rate rule [C/H2/NonDeC;O_pri_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction S(213)+OH(12)=S(315)+H2O(14) 4.558533e+07 1.444 5.139
8436. S(315) + S(1095) ⇔ S(1006) + S(213) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.4+4.4+5.0
Arrhenius(A=(6.18902e-07,'m^3/(mol*s)'), n=3.52664, Ea=(18.2935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -12.86
S298 (cal/mol*K) = -4.11
G298 (kcal/mol) = -11.64
! Template reaction: H_Abstraction ! Flux pairs: S(1095), S(1006); S(315), S(213); ! Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] ! Euclidian distance = 2.0 ! family: H_Abstraction S(315)+S(1095)=S(1006)+S(213) 6.189024e-01 3.527 4.372
11920. S(1006) + S(315) ⇔ S(213) + S(1046) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(2.56e+13,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad Exact match found for rate rule [C_rad/H/NonDeC;C/H/NdNd_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -56.63
S298 (cal/mol*K) = -8.15
G298 (kcal/mol) = -54.20
! Template reaction: Disproportionation ! From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;C/H/NdNd_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(1006)+S(315)=S(213)+S(1046) 2.560000e+13 -0.350 0.000
12651. C7H10(144) + S(315) ⇔ S(213) + C7H9(128) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.9+4.9+5.5
Arrhenius(A=(3.412e-09,'m^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -12.85
S298 (cal/mol*K) = -8.71
G298 (kcal/mol) = -10.25
! Template reaction: H_Abstraction ! Flux pairs: C7H10(144), C7H9(128); S(315), S(213); ! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(144)+S(315)=S(213)+C7H9(128) 3.412000e-03 4.340 3.100
14272. S(315) + S(1405) ⇔ S(213) + S(1364) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+6.2+6.7
Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K'), comment="""Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] Euclidian distance = 0 family: H_Abstraction Ea raised from -36.0 to -36.0 kJ/mol.""")
H298 (kcal/mol) = -10.25
S298 (cal/mol*K) = -4.68
G298 (kcal/mol) = -8.86
! Template reaction: H_Abstraction ! Flux pairs: S(1405), S(1364); S(315), S(213); ! Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -36.0 to -36.0 kJ/mol. S(315)+S(1405)=S(213)+S(1364) 2.510000e-11 6.770 -8.600
17792. S(315) + C6H7(1346) ⇔ S(213) + C6H6(1488) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(1.026e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -74.91
S298 (cal/mol*K) = -13.05
G298 (kcal/mol) = -71.03
! Template reaction: Disproportionation ! Flux pairs: S(315), C6H6(1488); C6H7(1346), S(213); ! Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(315)+C6H7(1346)=S(213)+C6H6(1488) 1.026000e+14 -0.350 0.000
17810. S(213) + CH3(23) ⇔ CH4(4) + S(315) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.8+5.0+5.8
Arrhenius(A=(0.01606,'cm^3/(mol*s)'), n=4.34, Ea=(27.6562,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -6.54
S298 (cal/mol*K) = 3.07
G298 (kcal/mol) = -7.46
! Template reaction: H_Abstraction ! Flux pairs: CH3(23), CH4(4); S(213), S(315); ! Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction S(213)+CH3(23)=CH4(4)+S(315) 1.606000e-02 4.340 6.610
19699. S(213) + C5H7O(620) ⇔ S(315) + S(1223) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.2+3.8+4.1
Arrhenius(A=(1.1e+11,'cm^3/(mol*s)'), n=0, Ea=(36.0818,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [C/H2/NonDeC;O_rad/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -7.41
S298 (cal/mol*K) = 3.99
G298 (kcal/mol) = -8.60
! Template reaction: H_Abstraction ! Flux pairs: C5H7O(620), S(1223); S(213), S(315); ! Estimated using an average for rate rule [C/H2/NonDeC;O_rad/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction S(213)+C5H7O(620)=S(315)+S(1223) 1.100000e+11 0.000 8.624
21342. S(315) + S(1223) ⇔ S(213) + S(1968) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+2.0+3.6+4.5
Arrhenius(A=(0.00209,'cm^3/(mol*s)'), n=4.34, Ea=(43.932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [Cd/H/Cd;C_rad/H/NonDeC] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -3.85
S298 (cal/mol*K) = -7.42
G298 (kcal/mol) = -1.63
! Template reaction: H_Abstraction ! Flux pairs: S(1223), S(1968); S(315), S(213); ! Estimated using an average for rate rule [Cd/H/Cd;C_rad/H/NonDeC] ! Euclidian distance = 0 ! family: H_Abstraction S(315)+S(1223)=S(213)+S(1968) 2.090000e-03 4.340 10.500
24502. S(213) + O(11) ⇔ S(315) + OH(12) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+3.5+5.1+6.0
Arrhenius(A=(0.00110935,'m^3/(mol*s)'), n=3.19, Ea=(59.0662,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/NonDeC;O_atom_triplet] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -4.31
S298 (cal/mol*K) = 10.34
G298 (kcal/mol) = -7.39
! Template reaction: H_Abstraction ! Flux pairs: O(11), OH(12); S(213), S(315); ! Estimated using an average for rate rule [C/H2/NonDeC;O_atom_triplet] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction S(213)+O(11)=S(315)+OH(12) 1.109346e+03 3.190 14.117
32642. S(315) + S(2541) ⇔ S(213) + S(3138) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 61 used for C_rad/H/NonDeC;O_Csrad Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -52.20
S298 (cal/mol*K) = -0.13
G298 (kcal/mol) = -52.16
! Template reaction: Disproportionation ! From training reaction 61 used for C_rad/H/NonDeC;O_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(315)+S(2541)=S(213)+S(3138) 2.350000e+12 0.000 0.000
41708. S(315) + S(4673) ⇔ S(213) + S(4549) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.4+4.4+5.0
Arrhenius(A=(6.18902e-07,'m^3/(mol*s)'), n=3.52664, Ea=(18.2935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -19.15
S298 (cal/mol*K) = 1.36
G298 (kcal/mol) = -19.56
! Template reaction: H_Abstraction ! Flux pairs: S(4673), S(4549); S(315), S(213); ! Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] ! Euclidian distance = 2.0 ! family: H_Abstraction S(315)+S(4673)=S(213)+S(4549) 6.189024e-01 3.527 4.372
50337. S(315) ⇔ S(5132) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+10.1+11.0+11.5
Arrhenius(A=(2.1e+12,'s^-1'), n=0.14, Ea=(50.0313,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn0c7_beta_long_SS_D;doublebond_intra_pri_HNd_Cs;radadd_intra] for rate rule [Rn0c7_beta_long_SS_D;doublebond_intra_pri_HNd_Cs;radadd_intra_csHCs] Euclidian distance = 3.0 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = 11.96
S298 (cal/mol*K) = -1.00
G298 (kcal/mol) = 12.26
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(315), S(5132); ! Estimated using template [Rn0c7_beta_long_SS_D;doublebond_intra_pri_HNd_Cs;radadd_intra] for rate rule ! [Rn0c7_beta_long_SS_D;doublebond_intra_pri_HNd_Cs;radadd_intra_csHCs] ! Euclidian distance = 3.0 ! family: Intra_R_Add_Endocyclic S(315)=S(5132) 2.100000e+12 0.140 11.958
50342. S(315) ⇔ S(5136) 1,2_shiftC
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.4-1.1+3.5+5.8
Arrhenius(A=(3.53e+06,'s^-1'), n=1.73, Ea=(245.601,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HH)CJ;CsJ;C] for rate rule [cCs(-HH)CJ;CsJ-CsH;C] Euclidian distance = 1.0 family: 1,2_shiftC""")
H298 (kcal/mol) = -3.57
S298 (cal/mol*K) = 1.74
G298 (kcal/mol) = -4.09
! Template reaction: 1,2_shiftC ! Flux pairs: S(315), S(5136); ! Estimated using template [cCs(-HH)CJ;CsJ;C] for rate rule [cCs(-HH)CJ;CsJ-CsH;C] ! Euclidian distance = 1.0 ! family: 1,2_shiftC S(315)=S(5136) 3.530000e+06 1.730 58.700
50365. S(5136) ⇔ S(5132) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+8.5+9.6+10.2
Arrhenius(A=(1.76771e+11,'s^-1'), n=0.21, Ea=(65.1503,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R7_cyclic;doublebond_intra_pri;radadd_intra_cs2H] + [Rn1c6_alpha_long;doublebond_intra_pri;radadd_intra_cs] for rate rule [Rn1c6_alpha_long;doublebond_intra_pri;radadd_intra_cs2H] Euclidian distance = 1.0 family: Intra_R_Add_Endocyclic Ea raised from 65.0 to 65.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 15.53
S298 (cal/mol*K) = -2.74
G298 (kcal/mol) = 16.34
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(5136), S(5132); ! Estimated using average of templates [R7_cyclic;doublebond_intra_pri;radadd_intra_cs2H] + [Rn1c6_alpha_long;doublebond_intra_pri;radadd_intra_cs] for ! rate rule [Rn1c6_alpha_long;doublebond_intra_pri;radadd_intra_cs2H] ! Euclidian distance = 1.0 ! family: Intra_R_Add_Endocyclic ! Ea raised from 65.0 to 65.2 kJ/mol to match endothermicity of reaction. S(5136)=S(5132) 1.767710e+11 0.210 15.571
50402. S(5136) ⇔ OH(12) + S(5182) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.7+8.8+8.9
Arrhenius(A=(1.17e+09,'s^-1'), n=0, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 25 used for R5OO_SSSS;C_pri_rad_intra;OOH Exact match found for rate rule [R5OO_SSSS;C_pri_rad_intra;OOH] Euclidian distance = 0 family: Cyclic_Ether_Formation""")
H298 (kcal/mol) = -32.38
S298 (cal/mol*K) = 22.59
G298 (kcal/mol) = -39.11
! Template reaction: Cyclic_Ether_Formation ! Flux pairs: S(5136), S(5182); S(5136), OH(12); ! From training reaction 25 used for R5OO_SSSS;C_pri_rad_intra;OOH ! Exact match found for rate rule [R5OO_SSSS;C_pri_rad_intra;OOH] ! Euclidian distance = 0 ! family: Cyclic_Ether_Formation S(5136)=OH(12)+S(5182) 1.170000e+09 0.000 1.800
22674. S(2170) ⇔ S(2249) Intra_R_Add_Exocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+9.1+10.2+10.8
Arrhenius(A=(7.1786e+12,'s^-1'), n=-0.0937843, Ea=(66.7967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_D;doublebond_intra_2H_secDe;radadd_intra] for rate rule [R4_S_D;doublebond_intra_2H_secDe;radadd_intra_O] Euclidian distance = 1.0 family: Intra_R_Add_Exocyclic""")
H298 (kcal/mol) = 11.43
S298 (cal/mol*K) = -6.89
G298 (kcal/mol) = 13.48
! Template reaction: Intra_R_Add_Exocyclic ! Flux pairs: S(2170), S(2249); ! Estimated using template [R4_S_D;doublebond_intra_2H_secDe;radadd_intra] for rate rule [R4_S_D;doublebond_intra_2H_secDe;radadd_intra_O] ! Euclidian distance = 1.0 ! family: Intra_R_Add_Exocyclic S(2170)=S(2249) 7.178603e+12 -0.094 15.965
43923. OH(12) + S(4809) ⇔ H2O(14) + S(4705) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 65 used for O_pri_rad;O_Csrad Exact match found for rate rule [O_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -58.21
S298 (cal/mol*K) = 4.18
G298 (kcal/mol) = -59.45
! Template reaction: Disproportionation ! Flux pairs: OH(12), H2O(14); S(4809), S(4705); ! From training reaction 65 used for O_pri_rad;O_Csrad ! Exact match found for rate rule [O_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation OH(12)+S(4809)=H2O(14)+S(4705) 2.410000e+13 0.000 0.000
43945. HO2(17) + S(4809) ⇔ H2O2(18) + S(4705) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -27.04
S298 (cal/mol*K) = 3.88
G298 (kcal/mol) = -28.19
! Template reaction: Disproportionation ! Flux pairs: HO2(17), H2O2(18); S(4809), S(4705); ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation HO2(17)+S(4809)=H2O2(18)+S(4705) 1.210000e+13 0.000 0.000
43959. CH3(23) + S(4809) ⇔ CH4(4) + S(4705) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.4
Arrhenius(A=(1.69258e+07,'m^3/(mol*s)'), n=-0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -44.40
S298 (cal/mol*K) = 1.15
G298 (kcal/mol) = -44.74
! Template reaction: Disproportionation ! Flux pairs: CH3(23), CH4(4); S(4809), S(4705); ! Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CH3(23)+S(4809)=CH4(4)+S(4705) 1.692576e+13 -0.250 0.000
44157. C7H9(128) + S(4809) ⇔ C7H10(144) + S(4705) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.6781e+06,'m^3/(mol*s)'), n=0, Ea=(-1.1506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;O_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -25.00
S298 (cal/mol*K) = 6.79
G298 (kcal/mol) = -27.03
! Template reaction: Disproportionation ! Flux pairs: C7H9(128), S(4705); S(4809), C7H10(144); ! Estimated using average of templates [C_sec_rad;O_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H9(128)+S(4809)=C7H10(144)+S(4705) 2.678096e+12 0.000 -0.275
44163. C7H9(43) + S(4809) ⇔ C7H10(144) + S(4705) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/TwoDe;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -15.40
S298 (cal/mol*K) = 7.03
G298 (kcal/mol) = -17.50
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/TwoDe;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation C7H9(43)+S(4809)=C7H10(144)+S(4705) 2.350000e+12 0.000 0.000
44371. C5H7(229) + S(4809) ⇔ C5H8(433) + S(4705) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(3.62e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 59 used for C_rad/H2/Cd;O_Csrad Exact match found for rate rule [C_rad/H2/Cd;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -19.40
S298 (cal/mol*K) = 3.72
G298 (kcal/mol) = -20.51
! Template reaction: Disproportionation ! Flux pairs: C5H7(229), S(4705); S(4809), C5H8(433); ! From training reaction 59 used for C_rad/H2/Cd;O_Csrad ! Exact match found for rate rule [C_rad/H2/Cd;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C5H7(229)+S(4809)=C5H8(433)+S(4705) 3.620000e+13 0.000 0.000
44519. S(1006) + S(4809) ⇔ S(1095) + S(4705) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.70766e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -24.99
S298 (cal/mol*K) = 2.19
G298 (kcal/mol) = -25.64
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation S(1006)+S(4809)=S(1095)+S(4705) 1.707659e+13 0.000 0.000
45369. S(315) + S(4809) ⇔ S(213) + S(4705) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 61 used for C_rad/H/NonDeC;O_Csrad Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -37.85
S298 (cal/mol*K) = -1.92
G298 (kcal/mol) = -37.28
! Template reaction: Disproportionation ! Flux pairs: S(315), S(4705); S(4809), S(213); ! From training reaction 61 used for C_rad/H/NonDeC;O_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(315)+S(4809)=S(213)+S(4705) 2.350000e+12 0.000 0.000
45411. S(150) + S(4809) ⇔ S(213) + S(4705) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -27.60
S298 (cal/mol*K) = 2.76
G298 (kcal/mol) = -28.43
! Template reaction: Disproportionation ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(150)+S(4809)=S(213)+S(4705) 1.210000e+13 0.000 0.000
45696. S(1968) + S(4809) ⇔ S(1223) + S(4705) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;O_Csrad] for rate rule [Cd_rad/OneDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -34.01
S298 (cal/mol*K) = 5.49
G298 (kcal/mol) = -35.65
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;O_Csrad] for rate rule [Cd_rad/OneDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation S(1968)+S(4809)=S(1223)+S(4705) 3.010000e+13 0.000 0.000
45714. C5H7O(620) + S(4809) ⇔ S(1223) + S(4705) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -45.26
S298 (cal/mol*K) = 2.07
G298 (kcal/mol) = -45.88
! Template reaction: Disproportionation ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C5H7O(620)+S(4809)=S(1223)+S(4705) 2.410000e+13 0.000 0.000
45945. C7H9(43) + S(4809) ⇔ C7H10(1) + S(4705) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.6781e+06,'m^3/(mol*s)'), n=0, Ea=(-1.1506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;O_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -17.36
S298 (cal/mol*K) = -12.83
G298 (kcal/mol) = -13.54
! Template reaction: Disproportionation ! Estimated using average of templates [C_sec_rad;O_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H9(43)+S(4809)=C7H10(1)+S(4705) 2.678096e+12 0.000 -0.275
46494. S(1364) + S(4809) ⇔ S(1405) + S(4705) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -27.60
S298 (cal/mol*K) = 2.76
G298 (kcal/mol) = -28.43
! Template reaction: Disproportionation ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(1364)+S(4809)=S(1405)+S(4705) 1.210000e+13 0.000 0.000
47458. O2(9) + S(4673) ⇔ S(4809) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+4.1+5.3+6.0
Arrhenius(A=(0.676919,'m^3/(mol*s)'), n=2.24862, Ea=(47.475,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CdH_Cds-CdH;YJ] for rate rule [Cds-CdH_Cds-CdH;O2b] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 41.9 to 47.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 10.02
S298 (cal/mol*K) = -24.21
G298 (kcal/mol) = 17.24
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O2(9), S(4809); S(4673), S(4809); ! Estimated using template [Cds-CdH_Cds-CdH;YJ] for rate rule [Cds-CdH_Cds-CdH;O2b] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 41.9 to 47.5 kJ/mol to match endothermicity of reaction. O2(9)+S(4673)=S(4809) 6.769189e+05 2.249 11.347
49979. S(4549) + S(4809) ⇔ S(4705) + S(4673) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.70766e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -18.70
S298 (cal/mol*K) = -3.29
G298 (kcal/mol) = -17.72
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation S(4549)+S(4809)=S(4705)+S(4673) 1.707659e+13 0.000 0.000
47457. O2(9) + S(4673) ⇔ S(5079) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+4.1+5.3+6.0
Arrhenius(A=(0.676919,'m^3/(mol*s)'), n=2.24862, Ea=(47.475,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CdH_Cds-CdH;YJ] for rate rule [Cds-CdH_Cds-CdH;O2b] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 41.9 to 47.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 10.02
S298 (cal/mol*K) = -24.21
G298 (kcal/mol) = 17.24
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O2(9), S(5079); S(4673), S(5079); ! Estimated using template [Cds-CdH_Cds-CdH;YJ] for rate rule [Cds-CdH_Cds-CdH;O2b] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 41.9 to 47.5 kJ/mol to match endothermicity of reaction. O2(9)+S(4673)=S(5079) 6.769189e+05 2.249 11.347
51882. H(10) + S(4705) ⇔ S(4809) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+6.1+6.9+7.4
Arrhenius(A=(373000,'cm^3/(mol*s)'), n=2.53, Ea=(20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2834 used for Od_CO-CdH;HJ Exact match found for rate rule [Od_CO-CdH;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -60.59
S298 (cal/mol*K) = -30.37
G298 (kcal/mol) = -51.54
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(4705), S(4809); H(10), S(4809); ! From training reaction 2834 used for Od_CO-CdH;HJ ! Exact match found for rate rule [Od_CO-CdH;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond H(10)+S(4705)=S(4809) 3.730000e+05 2.530 5.000
51941. S(5079) ⇔ S(5331) Birad_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.5+11.9+12.0+12.1
Arrhenius(A=(2e+12,'s^-1'), n=0, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(550,'K'), Tmax=(650,'K'), comment="""Estimated using template [R6_SSSDS;Y_rad_out;Cpri_rad_out_2H] for rate rule [R6_SSSDS;O_rad;Cpri_rad_out_2H] Euclidian distance = 1.0 family: Birad_recombination""")
H298 (kcal/mol) = -38.54
S298 (cal/mol*K) = -18.83
G298 (kcal/mol) = -32.93
! Template reaction: Birad_recombination ! Flux pairs: S(5079), S(5331); ! Estimated using template [R6_SSSDS;Y_rad_out;Cpri_rad_out_2H] for rate rule [R6_SSSDS;O_rad;Cpri_rad_out_2H] ! Euclidian distance = 1.0 ! family: Birad_recombination S(5079)=S(5331) 2.000000e+12 0.000 1.800
51894. S(4809) ⇔ S(5298) Birad_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.5+11.9+12.0+12.1
Arrhenius(A=(2e+12,'s^-1'), n=0, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_SSSDS;Y_rad_out;Cpri_rad_out_single] for rate rule [R6_SSSDS;O_rad;Cpri_rad_out_H/NonDeO] Euclidian distance = 2.2360679775 family: Birad_recombination""")
H298 (kcal/mol) = -38.08
S298 (cal/mol*K) = -14.75
G298 (kcal/mol) = -33.68
! Template reaction: Birad_recombination ! Flux pairs: S(4809), S(5298); ! Estimated using template [R6_SSSDS;Y_rad_out;Cpri_rad_out_single] for rate rule [R6_SSSDS;O_rad;Cpri_rad_out_H/NonDeO] ! Euclidian distance = 2.2360679775 ! family: Birad_recombination S(4809)=S(5298) 2.000000e+12 0.000 1.800
33288. S(1223) ⇔ S(3716) Intra_2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+5.5+7.6+8.7
Arrhenius(A=(4.99998e+11,'s^-1'), n=0.0559095, Ea=(122.413,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH(C)_1;CdH2_2] Euclidian distance = 1.41421356237 family: Intra_2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 10.93
S298 (cal/mol*K) = -5.22
G298 (kcal/mol) = 12.49
! Template reaction: Intra_2+2_cycloaddition_Cd ! Flux pairs: S(1223), S(3716); ! Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH(C)_1;CdH2_2] ! Euclidian distance = 1.41421356237 ! family: Intra_2+2_cycloaddition_Cd S(1223)=S(3716) 4.999980e+11 0.056 29.257
7216. S(1036) ⇔ S(1006) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+8.1+9.7+10.7
Arrhenius(A=(46.1,'s^-1'), n=3.21, Ea=(60.7935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H;C_rad_out_H/NonDeC;XH_out] for rate rule [R6H_RSSMS;C_rad_out_H/NonDeC;O_H_out] Euclidian distance = 1.41421356237 family: intra_H_migration""")
H298 (kcal/mol) = -10.81
S298 (cal/mol*K) = -4.11
G298 (kcal/mol) = -9.59
! Template reaction: intra_H_migration ! Flux pairs: S(1036), S(1006); ! Estimated using template [R6H;C_rad_out_H/NonDeC;XH_out] for rate rule [R6H_RSSMS;C_rad_out_H/NonDeC;O_H_out] ! Euclidian distance = 1.41421356237 ! family: intra_H_migration S(1036)=S(1006) 4.610000e+01 3.210 14.530
9220. S(1036) ⇔ S(1050) ketoenol
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.3+4.1+7.2+8.8
Arrhenius(A=(605.045,'s^-1'), n=2.96, Ea=(143.867,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_ROR;R1_doublebond;R2_doublebond_H;R_O_H] for rate rule [R_ROR;R1_doublebond_CHR;R2_doublebond_H;R_O_H] Euclidian distance = 1.0 family: ketoenol""")
H298 (kcal/mol) = -0.71
S298 (cal/mol*K) = 4.45
G298 (kcal/mol) = -2.04
! Template reaction: ketoenol ! Flux pairs: S(1036), S(1050); ! Estimated using template [R_ROR;R1_doublebond;R2_doublebond_H;R_O_H] for rate rule [R_ROR;R1_doublebond_CHR;R2_doublebond_H;R_O_H] ! Euclidian distance = 1.0 ! family: ketoenol S(1036)=S(1050) 6.050455e+02 2.960 34.385
10942. H(10) + S(1036) ⇔ S(1095) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 59 used for H_rad;C_rad/H/NonDeC Exact match found for rate rule [C_rad/H/NonDeC;H_rad] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -96.40
S298 (cal/mol*K) = -32.29
G298 (kcal/mol) = -86.77
! Template reaction: R_Recombination ! Flux pairs: S(1036), S(1095); H(10), S(1095); ! From training reaction 59 used for H_rad;C_rad/H/NonDeC ! Exact match found for rate rule [C_rad/H/NonDeC;H_rad] ! Euclidian distance = 0 ! family: R_Recombination H(10)+S(1036)=S(1095) 2.000000e+13 0.000 0.000
10963. OH(12) + S(1095) ⇔ H2O(14) + S(1036) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.3+4.3+4.8
Arrhenius(A=(1.56971e+06,'m^3/(mol*s)'), n=0, Ea=(55.04,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/NonDeC;O_rad] for rate rule [C/H2/NonDeC_5ring;O_pri_rad] Euclidian distance = 1.41421356237 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -22.40
S298 (cal/mol*K) = 6.10
G298 (kcal/mol) = -24.22
! Template reaction: H_Abstraction ! Flux pairs: OH(12), H2O(14); S(1095), S(1036); ! Estimated using template [C/H2/NonDeC;O_rad] for rate rule [C/H2/NonDeC_5ring;O_pri_rad] ! Euclidian distance = 1.41421356237 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction OH(12)+S(1095)=H2O(14)+S(1036) 1.569713e+12 0.000 13.155
10976. H2O2(18) + S(1036) ⇔ HO2(17) + S(1095) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+3.6+4.4+4.9
Arrhenius(A=(2.1011e-09,'m^3/(mol*s)'), n=4.1328, Ea=(2.26773,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.77
S298 (cal/mol*K) = -5.80
G298 (kcal/mol) = -7.04
! Template reaction: H_Abstraction ! Flux pairs: H2O2(18), HO2(17); S(1036), S(1095); ! Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2O2(18)+S(1036)=HO2(17)+S(1095) 2.101105e-03 4.133 0.542
10993. C7H11(60) + S(1036) ⇔ C7H10(1) + S(1095) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.2+7.2
Arrhenius(A=(2.052e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;C/H2/Nd_Csrad] for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -53.17
S298 (cal/mol*K) = -22.77
G298 (kcal/mol) = -46.39
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/NonDeC;C/H2/Nd_Csrad] for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H11(60)+S(1036)=C7H10(1)+S(1095) 2.052000e+14 -0.350 0.000
11006. HO2(17) + S(1036) ⇔ O2(9) + S(1095) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+2.5+3.6+4.3
Arrhenius(A=(2.75906e-08,'m^3/(mol*s)'), n=3.80154, Ea=(26.4597,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -47.30
S298 (cal/mol*K) = -10.65
G298 (kcal/mol) = -44.12
! Template reaction: H_Abstraction ! Flux pairs: HO2(17), O2(9); S(1036), S(1095); ! Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] ! Euclidian distance = 2.0 ! family: H_Abstraction HO2(17)+S(1036)=O2(9)+S(1095) 2.759059e-02 3.802 6.324
11045. C7H10(144) + S(1036) ⇔ C7H9(43) + S(1095) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+2.5+3.6+4.4
Arrhenius(A=(8.3552e-10,'m^3/(mol*s)'), n=4.26, Ea=(23.5141,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCd;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -20.40
S298 (cal/mol*K) = -8.95
G298 (kcal/mol) = -17.73
! Template reaction: H_Abstraction ! Flux pairs: C7H10(144), C7H9(43); S(1036), S(1095); ! Estimated using an average for rate rule [C/H2/CdCd;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H10(144)+S(1036)=C7H9(43)+S(1095) 8.355201e-04 4.260 5.620
11056. C7H10(1) + S(1036) ⇔ C7H9(43) + S(1095) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.9+4.9+5.5
Arrhenius(A=(3.412e-09,'m^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -18.44
S298 (cal/mol*K) = 10.91
G298 (kcal/mol) = -21.69
! Template reaction: H_Abstraction ! Flux pairs: C7H10(1), C7H9(43); S(1036), S(1095); ! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(1)+S(1036)=C7H9(43)+S(1095) 3.412000e-03 4.340 3.100
11117. C7H11(142) + S(1036) ⇔ C7H10(98) + S(1095) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(1.026e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -62.84
S298 (cal/mol*K) = -9.98
G298 (kcal/mol) = -59.87
! Template reaction: Disproportionation ! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H11(142)+S(1036)=C7H10(98)+S(1095) 1.026000e+14 -0.350 0.000
11175. C7H9(43) + S(1036) ⇔ C7H8(135) + S(1095) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.2+7.2
Arrhenius(A=(2.052e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;C/H2/Nd_Csrad] for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -48.33
S298 (cal/mol*K) = -3.07
G298 (kcal/mol) = -47.42
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/NonDeC;C/H2/Nd_Csrad] for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(43)+S(1036)=C7H8(135)+S(1095) 2.052000e+14 -0.350 0.000
11186. C7H9(128) + S(1036) ⇔ C7H8(135) + S(1095) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.2+7.2
Arrhenius(A=(2.052e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -57.93
S298 (cal/mol*K) = -3.31
G298 (kcal/mol) = -56.95
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(128)+S(1036)=C7H8(135)+S(1095) 2.052000e+14 -0.350 0.000
11254. C5H8(433) + S(1036) ⇔ S(1095) + C5H7(229) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.3+3.6+4.3
Arrhenius(A=(9.78193e-10,'m^3/(mol*s)'), n=4.26, Ea=(27.7818,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -16.40
S298 (cal/mol*K) = -5.64
G298 (kcal/mol) = -14.72
! Template reaction: H_Abstraction ! Flux pairs: C5H8(433), C5H7(229); S(1036), S(1095); ! Estimated using an average for rate rule [C/H3/Cd;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction C5H8(433)+S(1036)=S(1095)+C5H7(229) 9.781927e-04 4.260 6.640
11420. S(1095) + S(1036) ⇔ S(1006) + S(1095) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.4+4.4+5.0
Arrhenius(A=(6.18902e-07,'m^3/(mol*s)'), n=3.52664, Ea=(18.2935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -10.81
S298 (cal/mol*K) = -4.11
G298 (kcal/mol) = -9.59
! Template reaction: H_Abstraction ! Flux pairs: S(1095), S(1006); S(1036), S(1095); ! Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] ! Euclidian distance = 2.0 ! family: H_Abstraction S(1095)+S(1036)=S(1006)+S(1095) 6.189024e-01 3.527 4.372
11581. S(213) + S(1036) ⇔ S(150) + S(1095) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.1+4.8+5.3
Arrhenius(A=(6.64811e-12,'m^3/(mol*s)'), n=4.90568, Ea=(-10.3073,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -8.20
S298 (cal/mol*K) = -4.68
G298 (kcal/mol) = -6.81
! Template reaction: H_Abstraction ! Flux pairs: S(213), S(150); S(1036), S(1095); ! Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] ! Euclidian distance = 0 ! family: H_Abstraction S(213)+S(1036)=S(150)+S(1095) 6.648107e-06 4.906 -2.464
12266. S(1006) + S(1036) ⇔ S(1095) + S(1046) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(2.56e+13,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad Exact match found for rate rule [C_rad/H/NonDeC;C/H/NdNd_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -54.58
S298 (cal/mol*K) = -8.15
G298 (kcal/mol) = -52.15
! Template reaction: Disproportionation ! From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;C/H/NdNd_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(1006)+S(1036)=S(1095)+S(1046) 2.560000e+13 -0.350 0.000
12805. C7H10(144) + S(1036) ⇔ C7H9(128) + S(1095) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.9+4.9+5.5
Arrhenius(A=(3.412e-09,'m^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -10.80
S298 (cal/mol*K) = -8.71
G298 (kcal/mol) = -8.20
! Template reaction: H_Abstraction ! Flux pairs: C7H10(144), C7H9(128); S(1036), S(1095); ! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(144)+S(1036)=C7H9(128)+S(1095) 3.412000e-03 4.340 3.100
13721. S(1036) + S(1405) ⇔ S(1095) + S(1364) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+6.2+6.7
Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K'), comment="""Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] Euclidian distance = 0 family: H_Abstraction Ea raised from -36.0 to -36.0 kJ/mol.""")
H298 (kcal/mol) = -8.20
S298 (cal/mol*K) = -4.68
G298 (kcal/mol) = -6.81
! Template reaction: H_Abstraction ! Flux pairs: S(1405), S(1364); S(1036), S(1095); ! Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -36.0 to -36.0 kJ/mol. S(1036)+S(1405)=S(1095)+S(1364) 2.510000e-11 6.770 -8.600
17974. C6H7(1346) + S(1036) ⇔ S(1095) + C6H6(1488) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(1.026e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -72.86
S298 (cal/mol*K) = -13.05
G298 (kcal/mol) = -68.98
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C6H7(1346)+S(1036)=S(1095)+C6H6(1488) 1.026000e+14 -0.350 0.000
17987. CH3(23) + S(1095) ⇔ CH4(4) + S(1036) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+2.7+4.2+5.2
Arrhenius(A=(1.57935e-08,'m^3/(mol*s)'), n=4.29, Ea=(46.1763,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H2/NonDeC;C_methyl] + [C/H2/NonDeC_5ring;Cs_rad] for rate rule [C/H2/NonDeC_5ring;C_methyl] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.59
S298 (cal/mol*K) = 3.07
G298 (kcal/mol) = -9.51
! Template reaction: H_Abstraction ! Flux pairs: CH3(23), CH4(4); S(1095), S(1036); ! Estimated using average of templates [C/H2/NonDeC;C_methyl] + [C/H2/NonDeC_5ring;Cs_rad] for rate rule [C/H2/NonDeC_5ring;C_methyl] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction CH3(23)+S(1095)=CH4(4)+S(1036) 1.579349e-02 4.290 11.036
20083. S(1095) + C5H7O(620) ⇔ S(1036) + S(1223) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.5+4.1+4.4
Arrhenius(A=(2.2e+11,'cm^3/(mol*s)'), n=0, Ea=(36.0818,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/NonDeC;O_rad/NonDeC] for rate rule [C/H2/NonDeC_5ring;O_rad/NonDeC] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -9.46
S298 (cal/mol*K) = 3.99
G298 (kcal/mol) = -10.65
! Template reaction: H_Abstraction ! Flux pairs: C5H7O(620), S(1223); S(1095), S(1036); ! Estimated using template [C/H2/NonDeC;O_rad/NonDeC] for rate rule [C/H2/NonDeC_5ring;O_rad/NonDeC] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction S(1095)+C5H7O(620)=S(1036)+S(1223) 2.200000e+11 0.000 8.624
21937. S(1095) + S(1968) ⇔ S(1036) + S(1223) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+2.9+4.4+5.2
Arrhenius(A=(1.95172e-08,'m^3/(mol*s)'), n=4.24, Ea=(40.0618,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/NonDeC_5ring;Cd_rad/Cd] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = 1.80
S298 (cal/mol*K) = 7.42
G298 (kcal/mol) = -0.42
! Template reaction: H_Abstraction ! Flux pairs: S(1968), S(1223); S(1095), S(1036); ! Estimated using an average for rate rule [C/H2/NonDeC_5ring;Cd_rad/Cd] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction S(1095)+S(1968)=S(1036)+S(1223) 1.951722e-02 4.240 9.575
24529. O(11) + S(1095) ⇔ OH(12) + S(1036) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.8+5.4+6.3
Arrhenius(A=(0.00221869,'m^3/(mol*s)'), n=3.19, Ea=(59.0662,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/NonDeC;O_atom_triplet] for rate rule [C/H2/NonDeC_5ring;O_atom_triplet] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -6.36
S298 (cal/mol*K) = 10.34
G298 (kcal/mol) = -9.44
! Template reaction: H_Abstraction ! Flux pairs: O(11), OH(12); S(1095), S(1036); ! Estimated using template [C/H2/NonDeC;O_atom_triplet] for rate rule [C/H2/NonDeC_5ring;O_atom_triplet] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction O(11)+S(1095)=OH(12)+S(1036) 2.218692e+03 3.190 14.117
33016. S(1036) + S(2541) ⇔ S(1095) + S(3138) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 61 used for C_rad/H/NonDeC;O_Csrad Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -50.15
S298 (cal/mol*K) = -0.13
G298 (kcal/mol) = -50.11
! Template reaction: Disproportionation ! From training reaction 61 used for C_rad/H/NonDeC;O_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(1036)+S(2541)=S(1095)+S(3138) 2.350000e+12 0.000 0.000
42553. S(1036) + S(4673) ⇔ S(1095) + S(4549) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.4+4.4+5.0
Arrhenius(A=(6.18902e-07,'m^3/(mol*s)'), n=3.52664, Ea=(18.2935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -17.10
S298 (cal/mol*K) = 1.36
G298 (kcal/mol) = -17.51
! Template reaction: H_Abstraction ! Flux pairs: S(4673), S(4549); S(1036), S(1095); ! Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] ! Euclidian distance = 2.0 ! family: H_Abstraction S(1036)+S(4673)=S(1095)+S(4549) 6.189024e-01 3.527 4.372
44501. S(1036) + S(4809) ⇔ S(1095) + S(4705) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 61 used for C_rad/H/NonDeC;O_Csrad Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -35.80
S298 (cal/mol*K) = -1.92
G298 (kcal/mol) = -35.23
! Template reaction: Disproportionation ! From training reaction 61 used for C_rad/H/NonDeC;O_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(1036)+S(4809)=S(1095)+S(4705) 2.350000e+12 0.000 0.000
10061. S(1200) ⇔ S(1177) ketoenol
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.3+4.1+7.2+8.8
Arrhenius(A=(605.045,'s^-1'), n=2.96, Ea=(143.867,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_ROR;R1_doublebond;R2_doublebond_H;R_O_H] for rate rule [R_ROR;R1_doublebond_CHR;R2_doublebond_H;R_O_H] Euclidian distance = 1.0 family: ketoenol""")
H298 (kcal/mol) = -0.71
S298 (cal/mol*K) = 4.45
G298 (kcal/mol) = -2.04
! Template reaction: ketoenol ! Flux pairs: S(1200), S(1177); ! Estimated using template [R_ROR;R1_doublebond;R2_doublebond_H;R_O_H] for rate rule [R_ROR;R1_doublebond_CHR;R2_doublebond_H;R_O_H] ! Euclidian distance = 1.0 ! family: ketoenol S(1200)=S(1177) 6.050455e+02 2.960 34.385
52358. O2(9) + S(1036) ⇔ S(1200) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(7.54e+12,'cm^3/(mol*s)','+|-',1e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 112 used for O2_birad;C_rad/H/NonDeC Exact match found for rate rule [C_rad/H/NonDeC;O2_birad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -30.97
S298 (cal/mol*K) = -39.17
G298 (kcal/mol) = -19.30
! Template reaction: R_Recombination ! Flux pairs: S(1036), S(1200); O2(9), S(1200); ! From training reaction 112 used for O2_birad;C_rad/H/NonDeC ! Exact match found for rate rule [C_rad/H/NonDeC;O2_birad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+S(1036)=S(1200) 7.540000e+12 0.000 0.000
52502. S(1200) ⇔ S(5460) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+9.0+10.2+10.8
Arrhenius(A=(1.17e+11,'s^-1'), n=0.43, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_noH] for rate rule [R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_Cd] Euclidian distance = 2.0 family: intra_H_migration""")
H298 (kcal/mol) = -4.80
S298 (cal/mol*K) = -3.91
G298 (kcal/mol) = -3.63
! Template reaction: intra_H_migration ! Flux pairs: S(1200), S(5460); ! Estimated using template [R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_noH] for rate rule [R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_Cd] ! Euclidian distance = 2.0 ! family: intra_H_migration S(1200)=S(5460) 1.170000e+11 0.430 15.400
54314. O2(9) + S(5460) ⇔ S(5599) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.3+8.3+8.3
Arrhenius(A=(5.84e+13,'cm^3/(mol*s)'), n=0.18, Ea=(0.518816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C_rad/OneDeCs2;Y_rad] for rate rule [C_rad/OneDeCs2;O2_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -24.92
S298 (cal/mol*K) = -29.59
G298 (kcal/mol) = -16.10
! Template reaction: R_Recombination ! Flux pairs: S(5460), S(5599); O2(9), S(5599); ! Estimated using template [C_rad/OneDeCs2;Y_rad] for rate rule [C_rad/OneDeCs2;O2_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+S(5460)=S(5599) 5.840000e+13 0.180 0.124
54316. O2(9) + S(5460) ⇔ S(5600) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.4+7.4+7.5
Arrhenius(A=(3.19343e+07,'m^3/(mol*s)'), n=0.0113737, Ea=(2.96199,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/OneDe;Y_rad] for rate rule [C_rad/H/OneDeO;O2_birad] Euclidian distance = 1.41421356237 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -18.39
S298 (cal/mol*K) = -23.99
G298 (kcal/mol) = -11.24
! Template reaction: R_Recombination ! Flux pairs: S(5460), S(5600); O2(9), S(5600); ! Estimated using template [C_rad/H/OneDe;Y_rad] for rate rule [C_rad/H/OneDeO;O2_birad] ! Euclidian distance = 1.41421356237 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+S(5460)=S(5600) 3.193430e+13 0.011 0.708
54149. H(10) + S(5547) ⇔ S(5460) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+6.1+6.9+7.4
Arrhenius(A=(373000,'cm^3/(mol*s)'), n=2.53, Ea=(20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2834 used for Od_CO-CdH;HJ Exact match found for rate rule [Od_CO-CdH;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -44.01
S298 (cal/mol*K) = -29.99
G298 (kcal/mol) = -35.07
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(5547), S(5460); H(10), S(5460); ! From training reaction 2834 used for Od_CO-CdH;HJ ! Exact match found for rate rule [Od_CO-CdH;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond H(10)+S(5547)=S(5460) 3.730000e+05 2.530 5.000
54315. O2(9) + S(5460) ⇔ HO2(17) + S(5547) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.14418e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 53 used for O2b;O_Csrad Exact match found for rate rule [O2b;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -5.09
S298 (cal/mol*K) = 8.35
G298 (kcal/mol) = -7.58
! Template reaction: Disproportionation ! Flux pairs: S(5460), S(5547); O2(9), HO2(17); ! From training reaction 53 used for O2b;O_Csrad ! Exact match found for rate rule [O2b;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(9)+S(5460)=HO2(17)+S(5547) 1.144180e+13 0.000 0.000
57880. S(5600) ⇔ HO2(17) + S(5547) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.7+5.9+8.1+9.2
Arrhenius(A=(6.813e+10,'s^-1','*|/',10), n=0.493, Ea=(123.219,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""From training reaction 13 used for R2OO_O_HNd Exact match found for rate rule [R2OO_O_HNd] Euclidian distance = 0 family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = 13.30
S298 (cal/mol*K) = 32.34
G298 (kcal/mol) = 3.66
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: S(5600), S(5547); S(5600), HO2(17); ! From training reaction 13 used for R2OO_O_HNd ! Exact match found for rate rule [R2OO_O_HNd] ! Euclidian distance = 0 ! family: HO2_Elimination_from_PeroxyRadical S(5600)=HO2(17)+S(5547) 6.813000e+10 0.493 29.450
58645. O(11) + S(5460) ⇔ OH(12) + S(5547) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.04e+13,'cm^3/(mol*s)','+|-',3.01e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 54 used for O_atom_triplet;O_Csrad Exact match found for rate rule [O_atom_triplet;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -58.75
S298 (cal/mol*K) = 8.04
G298 (kcal/mol) = -61.15
! Template reaction: Disproportionation ! Flux pairs: O(11), OH(12); S(5460), S(5547); ! From training reaction 54 used for O_atom_triplet;O_Csrad ! Exact match found for rate rule [O_atom_triplet;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation O(11)+S(5460)=OH(12)+S(5547) 9.040000e+13 0.000 0.000
58660. OH(12) + S(5460) ⇔ H2O(14) + S(5547) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 65 used for O_pri_rad;O_Csrad Exact match found for rate rule [O_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -74.79
S298 (cal/mol*K) = 3.80
G298 (kcal/mol) = -75.92
! Template reaction: Disproportionation ! Flux pairs: OH(12), H2O(14); S(5460), S(5547); ! From training reaction 65 used for O_pri_rad;O_Csrad ! Exact match found for rate rule [O_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation OH(12)+S(5460)=H2O(14)+S(5547) 2.410000e+13 0.000 0.000
58682. HO2(17) + S(5460) ⇔ H2O2(18) + S(5547) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -43.62
S298 (cal/mol*K) = 3.50
G298 (kcal/mol) = -44.66
! Template reaction: Disproportionation ! Flux pairs: HO2(17), H2O2(18); S(5460), S(5547); ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation HO2(17)+S(5460)=H2O2(18)+S(5547) 1.210000e+13 0.000 0.000
58690. C7H9(43) + S(5460) ⇔ C7H10(1) + S(5547) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.6781e+06,'m^3/(mol*s)'), n=0, Ea=(-1.1506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;O_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -33.95
S298 (cal/mol*K) = -13.21
G298 (kcal/mol) = -30.01
! Template reaction: Disproportionation ! Estimated using average of templates [C_sec_rad;O_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H9(43)+S(5460)=C7H10(1)+S(5547) 2.678096e+12 0.000 -0.275
58716. CH3(23) + S(5460) ⇔ CH4(4) + S(5547) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.4
Arrhenius(A=(1.69258e+07,'m^3/(mol*s)'), n=-0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -60.98
S298 (cal/mol*K) = 0.78
G298 (kcal/mol) = -61.21
! Template reaction: Disproportionation ! Flux pairs: CH3(23), CH4(4); S(5460), S(5547); ! Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CH3(23)+S(5460)=CH4(4)+S(5547) 1.692576e+13 -0.250 0.000
58927. C7H9(128) + S(5460) ⇔ C7H10(144) + S(5547) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.6781e+06,'m^3/(mol*s)'), n=0, Ea=(-1.1506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;O_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -41.59
S298 (cal/mol*K) = 6.41
G298 (kcal/mol) = -43.50
! Template reaction: Disproportionation ! Flux pairs: C7H9(128), S(5547); S(5460), C7H10(144); ! Estimated using average of templates [C_sec_rad;O_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H9(128)+S(5460)=C7H10(144)+S(5547) 2.678096e+12 0.000 -0.275
58931. C7H9(43) + S(5460) ⇔ C7H10(144) + S(5547) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/TwoDe;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -31.99
S298 (cal/mol*K) = 6.65
G298 (kcal/mol) = -33.97
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/TwoDe;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation C7H9(43)+S(5460)=C7H10(144)+S(5547) 2.350000e+12 0.000 0.000
58994. S(315) + S(5460) ⇔ S(213) + S(5547) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 61 used for C_rad/H/NonDeC;O_Csrad Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -54.44
S298 (cal/mol*K) = -2.30
G298 (kcal/mol) = -53.75
! Template reaction: Disproportionation ! Flux pairs: S(315), S(5547); S(5460), S(213); ! From training reaction 61 used for C_rad/H/NonDeC;O_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(315)+S(5460)=S(213)+S(5547) 2.350000e+12 0.000 0.000
59022. S(150) + S(5460) ⇔ S(213) + S(5547) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -44.19
S298 (cal/mol*K) = 2.38
G298 (kcal/mol) = -44.90
! Template reaction: Disproportionation ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(150)+S(5460)=S(213)+S(5547) 1.210000e+13 0.000 0.000
59121. C5H7(229) + S(5460) ⇔ C5H8(433) + S(5547) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(3.62e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 59 used for C_rad/H2/Cd;O_Csrad Exact match found for rate rule [C_rad/H2/Cd;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -35.99
S298 (cal/mol*K) = 3.35
G298 (kcal/mol) = -36.98
! Template reaction: Disproportionation ! Flux pairs: C5H7(229), S(5547); S(5460), C5H8(433); ! From training reaction 59 used for C_rad/H2/Cd;O_Csrad ! Exact match found for rate rule [C_rad/H2/Cd;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C5H7(229)+S(5460)=C5H8(433)+S(5547) 3.620000e+13 0.000 0.000
59354. S(1036) + S(5460) ⇔ S(1095) + S(5547) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 61 used for C_rad/H/NonDeC;O_Csrad Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -52.39
S298 (cal/mol*K) = -2.30
G298 (kcal/mol) = -51.70
! Template reaction: Disproportionation ! From training reaction 61 used for C_rad/H/NonDeC;O_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(1036)+S(5460)=S(1095)+S(5547) 2.350000e+12 0.000 0.000
59366. S(1006) + S(5460) ⇔ S(1095) + S(5547) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.70766e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -41.58
S298 (cal/mol*K) = 1.81
G298 (kcal/mol) = -42.12
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation S(1006)+S(5460)=S(1095)+S(5547) 1.707659e+13 0.000 0.000
59515. S(458) + S(5460) ⇔ S(446) + S(5547) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -44.19
S298 (cal/mol*K) = 2.38
G298 (kcal/mol) = -44.90
! Template reaction: Disproportionation ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(458)+S(5460)=S(446)+S(5547) 1.210000e+13 0.000 0.000
59717. S(1968) + S(5460) ⇔ S(1223) + S(5547) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;O_Csrad] for rate rule [Cd_rad/OneDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -50.59
S298 (cal/mol*K) = 5.12
G298 (kcal/mol) = -52.12
! Template reaction: Disproportionation ! Estimated using template [Cd_rad;O_Csrad] for rate rule [Cd_rad/OneDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation S(1968)+S(5460)=S(1223)+S(5547) 3.010000e+13 0.000 0.000
59729. C5H7O(620) + S(5460) ⇔ S(1223) + S(5547) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -61.84
S298 (cal/mol*K) = 1.69
G298 (kcal/mol) = -62.35
! Template reaction: Disproportionation ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C5H7O(620)+S(5460)=S(1223)+S(5547) 2.410000e+13 0.000 0.000
59916. S(4549) + S(5460) ⇔ S(4673) + S(5547) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.70766e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -35.28
S298 (cal/mol*K) = -3.66
G298 (kcal/mol) = -34.19
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation S(4549)+S(5460)=S(4673)+S(5547) 1.707659e+13 0.000 0.000
52260. S(5397) ⇔ S(5298) Birad_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+11.2+11.3+11.4
Arrhenius(A=(2.53377e+11,'s^-1'), n=0.0685, Ea=(8.20064,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6;Y_rad_out;Ypri_rad_out] for rate rule [R6_SSDSS;O_rad;Opri_rad] Euclidian distance = 1.73205080757 family: Birad_recombination""")
H298 (kcal/mol) = -37.14
S298 (cal/mol*K) = -26.14
G298 (kcal/mol) = -29.35
! Template reaction: Birad_recombination ! Flux pairs: S(5397), S(5298); ! Estimated using template [R6;Y_rad_out;Ypri_rad_out] for rate rule [R6_SSDSS;O_rad;Opri_rad] ! Euclidian distance = 1.73205080757 ! family: Birad_recombination S(5397)=S(5298) 2.533772e+11 0.069 1.960
60132. S(1364) + S(5460) ⇔ S(1405) + S(5547) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -44.19
S298 (cal/mol*K) = 2.38
G298 (kcal/mol) = -44.90
! Template reaction: Disproportionation ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(1364)+S(5460)=S(1405)+S(5547) 1.210000e+13 0.000 0.000
52221. S(5361) ⇔ S(5331) Birad_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+11.2+11.3+11.4
Arrhenius(A=(2.53377e+11,'s^-1'), n=0.0685, Ea=(8.20064,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6;Y_rad_out;Ypri_rad_out] for rate rule [R6_SSDSS;O_rad;Opri_rad] Euclidian distance = 1.73205080757 family: Birad_recombination""")
H298 (kcal/mol) = -37.14
S298 (cal/mol*K) = -24.76
G298 (kcal/mol) = -29.76
! Template reaction: Birad_recombination ! Flux pairs: S(5361), S(5331); ! Estimated using template [R6;Y_rad_out;Ypri_rad_out] for rate rule [R6_SSDSS;O_rad;Opri_rad] ! Euclidian distance = 1.73205080757 ! family: Birad_recombination S(5361)=S(5331) 2.533772e+11 0.069 1.960
50381. O2(9) + S(315) ⇔ S(5164) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(7.54e+12,'cm^3/(mol*s)','+|-',1e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 112 used for O2_birad;C_rad/H/NonDeC Exact match found for rate rule [C_rad/H/NonDeC;O2_birad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -33.02
S298 (cal/mol*K) = -39.17
G298 (kcal/mol) = -21.35
! Template reaction: R_Recombination ! Flux pairs: S(315), S(5164); O2(9), S(5164); ! From training reaction 112 used for O2_birad;C_rad/H/NonDeC ! Exact match found for rate rule [C_rad/H/NonDeC;O2_birad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+S(315)=S(5164) 7.540000e+12 0.000 0.000